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

C28H42O8 — CID 70641056

About 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 70641056) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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: 70641056
• Molecular Formula: C28H42O8
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.29
• IUPAC Name: 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@]12CC[C@H](O[C@H]3OC[C@H](O)[C@@H](O)C3O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
• InChI: InChI=1S/C28H42O8/c1-26-8-5-17(36-25-24(32)23(31)21(29)14-35-25)12-16(26)3-4-20-19(26)6-9-27(2)18(7-10-28(20,27)33)15-11-22(30)34-13-15/h11,16-21,23-25,29,31-33H,3-10,12-14H2,1-2H3/t16-,17+,18-,19?,20?,21+,23-,24?,25-,26+,27-,28+/m1/s1
• InChIKey: MYUBUDAVDKZLGW-UNCLTCNWSA-N
• XLogP: 2.07
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 70641056) is 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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](O[C@H]3OC[C@H](O)[C@@H](O)C3O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.

What is the InChIKey of 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 MYUBUDAVDKZLGW-UNCLTCNWSA-N. The full InChI is InChI=1S/C28H42O8/c1-26-8-5-17(36-25-24(32)23(31)21(29)14-35-25)12-16(26)3-4-20-19(26)6-9-27(2)18(7-10-28(20,27)33)15-11-22(30)34-13-15/h11,16-21,23-25,29,31-33H,3-10,12-14H2,1-2H3/t16-,17+,18-,19?,20?,21+,23-,24?,25-,26+,27-,28+/m1/s1.

What are the key properties of 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 506.64 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 70641056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).