Cas no 3036-37-1 (Dihydroergovaline)
Dihydroergovaline structure
Product Name:Dihydroergovaline
CAS No:3036-37-1
MF:C29H37N5O5
MW:535.634587049484
CID:307619
PubChem ID:192777
Update Time:2024-03-01
Dihydroergovaline Chemical and Physical Properties
Names and Identifiers
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- Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)-, (5'a,10a)- (9CI)
- Dihydroergovaline
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- Inchi： 1S/C29H37N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,13,15,17,19,21-22,24,30,38H,6,9-12,14H2,1-4H3,(H,31,35)/t17-,19-,21-,22+,24+,28-,29+/m1/s1
- InChI Key： NQRDVLDEYJYWQR-SZGCSELGSA-N
- SMILES： O1[C@](C)(C(N2[C@@H](C(C)C)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: 535.27946930g/mol
- Monoisotopic Mass: 535.27946930g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 39
- Rotatable Bond Count: 3
- Complexity: 1070
- 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
- Topological Polar Surface Area: 118
- XLogP3: 1.7
Dihydroergovaline Related Literature
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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