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

C39H68O14 — CID 163075519

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

(3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol (PubChem CID 163075519) has the molecular formula C39H68O14 and a molecular weight of 760.96 g/mol. Its IUPAC name is (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol.

Molecular Properties

• Compound Name: (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
• PubChem CID: 163075519
• Molecular Formula: C39H68O14
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.46
• IUPAC Name: (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2OC[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)[C@]23O)C(C)C)OC[C@H]1O
• InChI: InChI=1S/C39H68O14/c1-18(2)25(52-36-32(31(49-7)24(42)16-50-36)53-35-30(45)29(44)26(48-6)17-51-35)9-8-19(3)21-15-23(41)33-38(21,5)13-11-27-37(4)12-10-20(40)14-22(37)28(43)34(46)39(27,33)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+/m1/s1
• InChIKey: JTDIXAKIUGBUGU-GSFJHRIHSA-N
• XLogP: 0.70
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol (CID 163075519) is (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol.

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

The canonical SMILES for (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol is CO[C@@H]1[C@@H](O[C@@H]2OC[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)[C@]23O)C(C)C)OC[C@H]1O.

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

The InChIKey is JTDIXAKIUGBUGU-GSFJHRIHSA-N. The full InChI is InChI=1S/C39H68O14/c1-18(2)25(52-36-32(31(49-7)24(42)16-50-36)53-35-30(45)29(44)26(48-6)17-51-35)9-8-19(3)21-15-23(41)33-38(21,5)13-11-27-37(4)12-10-20(40)14-22(37)28(43)34(46)39(27,33)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+/m1/s1.

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

(3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol has a molecular weight of 760.96 g/mol, XLogP of 0.70, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol is sourced from PubChem (CID 163075519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).