1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C29H49NO5 — CID 162986103

About 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 162986103) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 162986103
• Molecular Formula: C29H49NO5
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.36
• IUPAC Name: 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CN[C@@H]1[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)C[C@H]1OC
• InChI: InChI=1S/C29H49NO5/c1-17(31)21-11-14-29(32)23-8-7-19-15-20(9-12-27(19,3)22(23)10-13-28(21,29)4)35-25-16-24(33-6)26(30-5)18(2)34-25/h18-26,30,32H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1
• InChIKey: VPLNNEMLBWLRFQ-CBGZDKASSA-N
• XLogP: 4.47
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 162986103) is 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CN[C@@H]1[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)C[C@H]1OC.

What is the InChIKey of 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is VPLNNEMLBWLRFQ-CBGZDKASSA-N. The full InChI is InChI=1S/C29H49NO5/c1-17(31)21-11-14-29(32)23-8-7-19-15-20(9-12-27(19,3)22(23)10-13-28(21,29)4)35-25-16-24(33-6)26(30-5)18(2)34-25/h18-26,30,32H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1.

What are the key properties of 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 491.71 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 162986103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).