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

C35H58O10 — CID 163068099

About (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163068099) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 163068099
• Molecular Formula: C35H58O10
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: C=C([C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C
• InChI: InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18-,19+,20+,21+,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1
• InChIKey: NLNNWFCVCWSYSK-APZSUXRTSA-N
• XLogP: 1.94
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163068099) is (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

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

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

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

The InChIKey is NLNNWFCVCWSYSK-APZSUXRTSA-N. The full InChI is InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18-,19+,20+,21+,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1.

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

(2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 638.84 g/mol, XLogP of 1.94, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S,8S,9R,10R,13S,14R,17R)-2,3-dihydroxy-17-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163068099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).