Cas no 79633-18-4 (Neocarzinostatin chromophore I)

Neocarzinostatin chromophore I structure
79633-18-4 structure
Product Name:Neocarzinostatin chromophore I
CAS No:79633-18-4
MF:C35H33NO12
MW:659.636030912399
CID:839750
PubChem ID:447545
Update Time:2025-04-19

Neocarzinostatin chromophore I Chemical and Physical Properties

Names and Identifiers

    • Neocarzinostatin chromophore I
    • NCS
    • Neocarzinostatin chromophore A
    • DTXSID70868619
    • Neocarzinostatin chrom I
    • (1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
    • Neocarzinostatin chromophore
    • 1o5p
    • CHEBI:29655
    • Ncs-chrom
    • Ncs-Chromophore
    • NEOCARZINOSTATIN-CHROMOPHORE
    • (1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate
    • UNII-2SJ8J82D90
    • 1-NAPHTHALENECARBOXYLIC ACID, 2-HYDROXY-7-METHOXY-5-METHYL-, (1AS,5R,6R,6AE,9AR)-2,3,8,9-TETRADEHYDRO-6-((2,6-DIDEOXY-2-(METHYLAMINO)-.ALPHA.-D-GALACTOPYRANOSYL)OXY)-1A,5,6,9A-TETRAHYDRO-1A-((4R)-2-OXO-1,3-DIOXOLAN-4-YL)CYCLOPENTA(5,6)CYCLONON(1,2-B)OXIREN-5-YL ESTER
    • (+)-neocarzinostatin chromophore
    • 79633-18-4
    • [(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
    • DB04408
    • 2SJ8J82D90
    • Q26847067
    • 81604-85-5
    • Inchi： 1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
    • InChI Key： QZGIWPZCWHMVQL-UIYAJPBUSA-N
    • SMILES： O1[C@@H]2C#CC=C3C(C#C[C@]12[C@H]1COC(=O)O1)=C[C@H]([C@@H]3O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)NC)OC(C1=C(C=CC2C(C)=CC(=CC1=2)OC)O)=O |c:4|

Computed Properties

  • Exact Mass: 659.20027549g/mol
  • Monoisotopic Mass: 659.20027549g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 8
  • Complexity: 1520
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 175?2

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