3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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

C30H47NO8 — CID 11599228

About 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 11599228) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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: 11599228
• Molecular Formula: C30H47NO8
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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](C)[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/C30H47NO8/c1-16-24(33)25(34)26(35)27(39-16)31(37-4)19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)36)17-13-23(32)38-15-17/h13,16,18-22,24-27,33-36H,5-12,14-15H2,1-4H3/t16-,18?,19+,20-,21?,22?,24-,25+,26-,27?,28+,29-,30+/m1/s1
• InChIKey: PYJSURUJQZGHFJ-AUGGSEGSSA-N
• XLogP: 2.30
• TPSA: 128.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 11599228) is 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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](C)[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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 PYJSURUJQZGHFJ-AUGGSEGSSA-N. The full InChI is InChI=1S/C30H47NO8/c1-16-24(33)25(34)26(35)27(39-16)31(37-4)19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)36)17-13-23(32)38-15-17/h13,16,18-22,24-27,33-36H,5-12,14-15H2,1-4H3/t16-,18?,19+,20-,21?,22?,24-,25+,26-,27?,28+,29-,30+/m1/s1.

What are the key properties of 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 549.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,10S,13R,14S,17R)-14-hydroxy-3-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 11599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).