Cas no 17479-19-5 (Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)-)

Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)- structure
17479-19-5 structure
Product Name:Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)-
CAS No:17479-19-5
MF:C35H41N5O5
MW:611.730548620224
MDL:MFCD30180038
CID:223977
PubChem ID:107715
Update Time:2025-04-19

Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)- Chemical and Physical Properties

Names and Identifiers

    • Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)-
    • Dihydroergocristin
    • Dihydroergocristine
    • Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a...
    • (5'a,10a)-5'-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
    • (5'a,10a)-9,10-Dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)erotaman-3',6',18-trione
    • (5'alpha,10alpha)-5'-benzyl-12'-hydroxy-
    • (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman
    • ergotaman, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo-5'-(phenylmethyl)-, (5'alpha,10alpha)-
    • NSC 409663
    • 9,10-Dihydroergocristine
    • 9,10α-Dihydro-12'-hydroxy-2'-isopropyl-5'α-benzylergotaman-3',6',18-trione
    • 9,10α-Dihydro-12'-hydroxy-2'-isopropyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione
    • DHEC
    • SPBio_002563
    • Prestwick2_000562
    • NCGC00017401-02
    • Q5276428
    • NCGC00017401-06
    • CCRIS 4027
    • BDBM50390992
    • SCHEMBL146691
    • (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • UNII-05D48LUM4Z
    • Diertine
    • Dihydroergocristine (BAN)
    • Prestwick0_000562
    • GNF-Pf-3462
    • DIHYDROERGOCRISTINE [VANDF]
    • DB13345
    • BSPBio_000344
    • SR-01000075381
    • EINECS 241-493-4
    • DIHYDROERGOCRISTINE [WHO-DD]
    • D07834
    • EN300-27074643
    • CAS-17479-19-5
    • Prestwick1_000562
    • NCGC00023148-06
    • Erotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-
    • CHEBI:59912
    • CCG-204502
    • (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide
    • 05D48LUM4Z
    • Lopac0_000409
    • (10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
    • BPBio1_000380
    • NCGC00163163-01
    • 9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion
    • NCGC00017401-07
    • NCGC00017401-08
    • 17479-19-5
    • 9,10-Dihydro-12'-hydroxy-2'-isopropyl-5'alpha-benzylergotaman-3',6',18-trion [IUPAC]
    • DTXCID1026322
    • NCGC00017401-09
    • NCGC00023148-04
    • BRD-K97440753-066-03-3
    • NCGC00017401-10
    • NS00002244
    • DTXSID3046322
    • CHEMBL601773
    • Tox21_112021
    • 5'-Benzyl-9,10-dihydro-12'-hydroxy-2'-isopropyl-3',6',18-ergotamantrion
    • NCGC00023148-05
    • Prestwick3_000562
    • Tox21_113115
    • Ergocristine, 9,10-dihydro-
    • HMS2090H10
    • SR-01000075381-5
    • MDL： MFCD30180038
    • Inchi： 1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
    • InChI Key： DEQITUUQPICUMR-HJPBWRTMSA-N
    • SMILES： O1[C@](C(C)C)(C(N2[C@@H](CC3C=CC=CC=3)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2C1)=O

Computed Properties

  • Exact Mass: 611.31103
  • Monoisotopic Mass: 611.31076943g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 5
  • Complexity: 1210
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.3
  • Topological Polar Surface Area: 118?2

Experimental Properties

  • Density: 1.41±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 199 °C (decomposition)
  • Solubility: Insuluble (1.3E-3 g/L) (25 oC),
  • PSA: 118.21

Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-27074643-0.05g
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide
 17479-19-5 95.0%
0.05g
 $2755.0 2025-03-20

Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)- Related Literature

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