(3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

C35H60O10 — CID 163025801

About (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

(3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 163025801) has the molecular formula C35H60O10 and a molecular weight of 640.86 g/mol. Its IUPAC name is (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 163025801
• Molecular Formula: C35H60O10
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.42
• IUPAC Name: (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2C=C3[C@H](O)C[C@]4(O)C(CC[C@@]5(C)C4C(O)[C@H](O)[C@@H]5[C@H](C)CCC(C)C(C)CO)[C@@]3(C)CC2)OC[C@H]1O
• InChI: InChI=1S/C35H60O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h14,18-21,23-32,36-41H,8-13,15-17H2,1-7H3/t18?,19-,20?,21+,23-,24-,25?,26+,27-,28?,29+,30-,31?,32+,33+,34-,35+/m1/s1
• InChIKey: PXKQRXGPDCHFJV-KOEQIJFJSA-N
• XLogP: 2.41
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
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 (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The IUPAC name of (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 163025801) is (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

What is the SMILES notation for (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The canonical SMILES for (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2C=C3[C@H](O)C[C@]4(O)C(CC[C@@]5(C)C4C(O)[C@H](O)[C@@H]5[C@H](C)CCC(C)C(C)CO)[C@@]3(C)CC2)OC[C@H]1O.

What is the InChIKey of (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

The InChIKey is PXKQRXGPDCHFJV-KOEQIJFJSA-N. The full InChI is InChI=1S/C35H60O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h14,18-21,23-32,36-41H,8-13,15-17H2,1-7H3/t18?,19-,20?,21+,23-,24-,25?,26+,27-,28?,29+,30-,31?,32+,33+,34-,35+/m1/s1.

What are the key properties of (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?

(3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 640.86 g/mol, XLogP of 2.41, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 163025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).