3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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

C29H44N4O7 — CID 127040746

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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 127040746) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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: 127040746
• Molecular Formula: C29H44N4O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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]1OC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O
• InChI: InChI=1S/C29H44N4O7/c1-27-9-6-18(33(38-3)26-25(36)24(31-32-30)22(34)15-40-26)13-17(27)4-5-21-20(27)7-10-28(2)19(8-11-29(21,28)37)16-12-23(35)39-14-16/h12,17-22,24-26,34,36-37H,4-11,13-15H2,1-3H3/t17-,18+,19-,20+,21-,22-,24+,25-,26-,27+,28-,29+/m1/s1
• InChIKey: HAWZVOHCDOIJHM-BDSKSTJTSA-N
• XLogP: 3.23
• TPSA: 157.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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 127040746) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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]1OC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O.

What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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 HAWZVOHCDOIJHM-BDSKSTJTSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-27-9-6-18(33(38-3)26-25(36)24(31-32-30)22(34)15-40-26)13-17(27)4-5-21-20(27)7-10-28(2)19(8-11-29(21,28)37)16-12-23(35)39-14-16/h12,17-22,24-26,34,36-37H,4-11,13-15H2,1-3H3/t17-,18+,19-,20+,21-,22-,24+,25-,26-,27+,28-,29+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4S,5S)-4-azido-3,5-dihydroxyoxan-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)-4-azido-3,5-dihydroxyoxan-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 560.69 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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)-4-azido-3,5-dihydroxyoxan-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 127040746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).