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

C34H60O11 — CID 23427751

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

(3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol (PubChem CID 23427751) has the molecular formula C34H60O11 and a molecular weight of 644.84 g/mol. Its IUPAC name is (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol.

Molecular Properties

• Compound Name: (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol
• PubChem CID: 23427751
• Molecular Formula: C34H60O11
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.41
• IUPAC Name: (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol
• SMILES: COC1COC(O[C@H]2CC[C@@]3(C)C(C(O)C[C@]4(O)C3CC[C@@]3(C)C4C(O)[C@H](O)[C@@H]3[C@H](C)CC[C@H](O)C(C)C)[C@H]2O)C(OC)C1O
• InChI: InChI=1S/C34H60O11/c1-16(2)18(35)9-8-17(3)23-27(39)28(40)30-33(23,5)13-11-22-32(4)12-10-20(25(37)24(32)19(36)14-34(22,30)41)45-31-29(43-7)26(38)21(42-6)15-44-31/h16-31,35-41H,8-15H2,1-7H3/t17-,18+,19?,20+,21?,22?,23+,24?,25+,26?,27-,28?,29?,30?,31?,32-,33-,34+/m1/s1
• InChIKey: VMKCTIDZBJAOBV-AFUZWPAQSA-N
• XLogP: 1.21
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol (CID 23427751) is (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol.

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

The canonical SMILES for (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol is COC1COC(O[C@H]2CC[C@@]3(C)C(C(O)C[C@]4(O)C3CC[C@@]3(C)C4C(O)[C@H](O)[C@@H]3[C@H](C)CC[C@H](O)C(C)C)[C@H]2O)C(OC)C1O.

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

The InChIKey is VMKCTIDZBJAOBV-AFUZWPAQSA-N. The full InChI is InChI=1S/C34H60O11/c1-16(2)18(35)9-8-17(3)23-27(39)28(40)30-33(23,5)13-11-22-32(4)12-10-20(25(37)24(32)19(36)14-34(22,30)41)45-31-29(43-7)26(38)21(42-6)15-44-31/h16-31,35-41H,8-15H2,1-7H3/t17-,18+,19?,20+,21?,22?,23+,24?,25+,26?,27-,28?,29?,30?,31?,32-,33-,34+/m1/s1.

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

(3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol has a molecular weight of 644.84 g/mol, XLogP of 1.21, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R,8S,10S,13R,15R,16R,17R)-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15,16-pentol is sourced from PubChem (CID 23427751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).