(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

C35H54O11 — CID 101095333

About (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one (PubChem CID 101095333) has the molecular formula C35H54O11 and a molecular weight of 650.81 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
• PubChem CID: 101095333
• Molecular Formula: C35H54O11
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.37
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
• SMILES: CO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O
• InChI: InChI=1S/C35H54O11/c1-18(23-16-32(3,43-6)34(5,41)30(45-23)46-29-28(40)27(39)26(38)24(17-36)44-29)35(42)15-13-21-20-11-10-19-8-7-9-25(37)33(19,4)22(20)12-14-31(21,35)2/h7,9-10,18,20-24,26-30,36,38-42H,8,11-17H2,1-6H3/t18-,20+,21+,22+,23-,24-,26-,27+,28-,29+,30+,31+,32-,33+,34-,35+/m1/s1
• InChIKey: XWMTYJYCOUHQRQ-UISXBIRQSA-N
• XLogP: 1.75
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one (CID 101095333) is (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one is CO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one?

The InChIKey is XWMTYJYCOUHQRQ-UISXBIRQSA-N. The full InChI is InChI=1S/C35H54O11/c1-18(23-16-32(3,43-6)34(5,41)30(45-23)46-29-28(40)27(39)26(38)24(17-36)44-29)35(42)15-13-21-20-11-10-19-8-7-9-25(37)33(19,4)22(20)12-14-31(21,35)2/h7,9-10,18,20-24,26-30,36,38-42H,8,11-17H2,1-6H3/t18-,20+,21+,22+,23-,24-,26-,27+,28-,29+,30+,31+,32-,33+,34-,35+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one?

(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one has a molecular weight of 650.81 g/mol, XLogP of 1.75, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 101095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).