3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C27H41NO3S — CID 22858071

IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SC/C=C/CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C27H41NO3S/c1-25-10-7-20(32-14-4-3-13-28)16-19(25)5-6-23-22(25)8-11-26(2)21(9-12-27(23,26)30)18-15-24(29)31-17-18/h3-4,15,19-23,30H,5-14,16-17,28H2,1-2H3/b4-3+/t19-,20+,21-,22+,23-,25+,26-,27+/m1/s1
InChIKeyPBTQQJHRFCMKGS-WEYCGYNASA-N
MW459.70 g/mol
LogP4.86
Rot. Bonds5

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 22858071) has the molecular formula C27H41NO3S and a molecular weight of 459.70 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID22858071
Molecular FormulaC27H41NO3S
Molecular Weight459.70 g/mol
Exact Mass459.28
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SC/C=C/CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C27H41NO3S/c1-25-10-7-20(32-14-4-3-13-28)16-19(25)5-6-23-22(25)8-11-26(2)21(9-12-27(23,26)30)18-15-24(29)31-17-18/h3-4,15,19-23,30H,5-14,16-17,28H2,1-2H3/b4-3+/t19-,20+,21-,22+,23-,25+,26-,27+/m1/s1
InChIKeyPBTQQJHRFCMKGS-WEYCGYNASA-N
XLogP4.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 10433763
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-aminobut-2-ynylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70046199
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70043493
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamic acid
CID 90009700
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70092552
2-amino-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylacetamide
CID 118872967
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-hydroxyethyl)urea
CID 90010205

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 22858071) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](SC/C=C/CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is PBTQQJHRFCMKGS-WEYCGYNASA-N. The full InChI is InChI=1S/C27H41NO3S/c1-25-10-7-20(32-14-4-3-13-28)16-19(25)5-6-23-22(25)8-11-26(2)21(9-12-27(23,26)30)18-15-24(29)31-17-18/h3-4,15,19-23,30H,5-14,16-17,28H2,1-2H3/b4-3+/t19-,20+,21-,22+,23-,25+,26-,27+/m1/s1.
What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 459.70 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 22858071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).