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

C39H68O14 — CID 143283376

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

(3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol (PubChem CID 143283376) has the molecular formula C39H68O14 and a molecular weight of 760.96 g/mol. Its IUPAC name is (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol.

Molecular Properties

• Compound Name: (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol
• PubChem CID: 143283376
• Molecular Formula: C39H68O14
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.46
• IUPAC Name: (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol
• SMILES: COC1OC(OC2C(OCC(CCC(C)C3[C@@H](O)C(O)C4[C@]3(C)CCC3[C@@]5(C)CC[C@H](O)[C@H](O)C5CC[C@]34O)C(C)C)OC(CO)C2O)C(OC)C1O
• InChI: InChI=1S/C39H68O14/c1-18(2)20(17-50-35-32(27(43)23(16-40)51-35)52-36-31(48-6)30(46)34(49-7)53-36)9-8-19(3)25-28(44)29(45)33-38(25,5)14-12-24-37(4)13-11-22(41)26(42)21(37)10-15-39(24,33)47/h18-36,40-47H,8-17H2,1-7H3/t19?,20?,21?,22-,23?,24?,25?,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39-/m0/s1
• InChIKey: JPVPKMUOVNHZQO-WGQUTGRYSA-N
• XLogP: 0.91
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol (CID 143283376) is (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol.

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

The canonical SMILES for (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol is COC1OC(OC2C(OCC(CCC(C)C3[C@@H](O)C(O)C4[C@]3(C)CCC3[C@@]5(C)CC[C@H](O)[C@H](O)C5CC[C@]34O)C(C)C)OC(CO)C2O)C(OC)C1O.

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

The InChIKey is JPVPKMUOVNHZQO-WGQUTGRYSA-N. The full InChI is InChI=1S/C39H68O14/c1-18(2)20(17-50-35-32(27(43)23(16-40)51-35)52-36-31(48-6)30(46)34(49-7)53-36)9-8-19(3)25-28(44)29(45)33-38(25,5)14-12-24-37(4)13-11-22(41)26(42)21(37)10-15-39(24,33)47/h18-36,40-47H,8-17H2,1-7H3/t19?,20?,21?,22-,23?,24?,25?,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39-/m0/s1.

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

(3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol has a molecular weight of 760.96 g/mol, XLogP of 0.91, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8S,10S,13R,15S,16R)-17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxolan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,8,15,16-pentol is sourced from PubChem (CID 143283376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).