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

C28H46O8 — CID 162924525

About 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 162924525) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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: 162924525
• Molecular Formula: C28H46O8
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.32
• IUPAC Name: 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@@H]1[C@@H](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)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C28H46O8/c1-15(30)18-9-12-28(33)20-6-5-16-13-17(7-10-26(16,2)19(20)8-11-27(18,28)3)35-25-23(32)24(34-4)22(31)21(14-29)36-25/h16-25,29,31-33H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
• InChIKey: MMZRIMPGRLEULJ-RPRQXQNBSA-N
• XLogP: 2.19
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 162924525) is 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@H]1[C@@H](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)O[C@H](CO)[C@H]1O.

What is the InChIKey of 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 MMZRIMPGRLEULJ-RPRQXQNBSA-N. The full InChI is InChI=1S/C28H46O8/c1-15(30)18-9-12-28(33)20-6-5-16-13-17(7-10-26(16,2)19(20)8-11-27(18,28)3)35-25-23(32)24(34-4)22(31)21(14-29)36-25/h16-25,29,31-33H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1.

What are the key properties of 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 510.67 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 162924525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).