3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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

C30H47NO9 — CID 11642612

About 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 11642612) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 Name: 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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: 11642612
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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
• SMILES: CON(C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
• InChI: InChI=1S/C30H47NO9/c1-28-9-6-18(31(38-3)27-26(36)25(35)24(34)22(14-32)40-27)13-17(28)4-5-21-20(28)7-10-29(2)19(8-11-30(21,29)37)16-12-23(33)39-15-16/h12,17-22,24-27,32,34-37H,4-11,13-15H2,1-3H3/t17?,18-,19+,20?,21?,22-,24+,25+,26+,27?,28-,29+,30-/m0/s1
• InChIKey: GICRRULDRKPIGW-ZJKYHJBMSA-N
• XLogP: 1.28
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 11642612) is 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 CON(C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1.

What is the InChIKey of 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 GICRRULDRKPIGW-ZJKYHJBMSA-N. The full InChI is InChI=1S/C30H47NO9/c1-28-9-6-18(31(38-3)27-26(36)25(35)24(34)22(14-32)40-27)13-17(28)4-5-21-20(28)7-10-29(2)19(8-11-30(21,29)37)16-12-23(33)39-15-16/h12,17-22,24-27,32,34-37H,4-11,13-15H2,1-3H3/t17?,18-,19+,20?,21?,22-,24+,25+,26+,27?,28-,29+,30-/m0/s1.

What are the key properties of 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 565.70 g/mol, XLogP of 1.28, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 11642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).