3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C31H45NO8S — CID 142881651

About 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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 142881651) has the molecular formula C31H45NO8S and a molecular weight of 591.77 g/mol. Its IUPAC name is 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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: 142881651
• Molecular Formula: C31H45NO8S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.29
• IUPAC Name: 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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@@H]1CC2(N=CCS2)C(O)(O)[C@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)O1
• InChI: InChI=1S/C31H45NO8S/c1-18-15-30(32-11-12-41-30)31(36,37)26(39-18)40-21-5-9-28(17-33)20(14-21)3-4-24-23(28)6-8-27(2)22(7-10-29(24,27)35)19-13-25(34)38-16-19/h11,13,18,20-24,26,33,35-37H,3-10,12,14-17H2,1-2H3/t18-,20+,21+,22-,23?,24-,26+,27-,28-,29+,30?/m1/s1
• InChIKey: JMXYPQXITJESBK-RSSWAWFFSA-N
• XLogP: 2.93
• TPSA: 138.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 142881651) is 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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@@H]1CC2(N=CCS2)C(O)(O)[C@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)O1.

What is the InChIKey of 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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 JMXYPQXITJESBK-RSSWAWFFSA-N. The full InChI is InChI=1S/C31H45NO8S/c1-18-15-30(32-11-12-41-30)31(36,37)26(39-18)40-21-5-9-28(17-33)20(14-21)3-4-24-23(28)6-8-27(2)22(7-10-29(24,27)35)19-13-25(34)38-16-19/h11,13,18,20-24,26,33,35-37H,3-10,12,14-17H2,1-2H3/t18-,20+,21+,22-,23?,24-,26+,27-,28-,29+,30?/m1/s1.

What are the key properties of 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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 591.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,10R,13R,14S,17R)-3-[[(7S,9R)-6,6-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]dec-3-en-7-yl]oxy]-14-hydroxy-10-(hydroxymethyl)-13-methyl-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 142881651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).