3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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

C30H48N2O8 — CID 127041079

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 127041079) has the molecular formula C30H48N2O8 and a molecular weight of 564.72 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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: 127041079
• Molecular Formula: C30H48N2O8
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.34
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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
• SMILES: CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C30H48N2O8/c1-28-9-6-18(32(38-3)27-26(36)24(31)25(35)22(14-33)40-27)13-17(28)4-5-21-20(28)7-10-29(2)19(8-11-30(21,29)37)16-12-23(34)39-15-16/h12,17-22,24-27,33,35-37H,4-11,13-15,31H2,1-3H3/t17-,18+,19-,20+,21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: VHGGTRGFKQUBMR-CQRJEZGTSA-N
• XLogP: 1.24
• TPSA: 154.94 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	564.72
LogP ≤ 5	1.24
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,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 127041079) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 CON([C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 VHGGTRGFKQUBMR-CQRJEZGTSA-N. The full InChI is InChI=1S/C30H48N2O8/c1-28-9-6-18(32(38-3)27-26(36)24(31)25(35)22(14-33)40-27)13-17(28)4-5-21-20(28)7-10-29(2)19(8-11-30(21,29)37)16-12-23(34)39-15-16/h12,17-22,24-27,33,35-37H,4-11,13-15,31H2,1-3H3/t17-,18+,19-,20+,21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 564.72 g/mol, XLogP of 1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]-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 127041079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).