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

C39H66O14 — CID 45115523

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

(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (PubChem CID 45115523) has the molecular formula C39H66O14 and a molecular weight of 758.94 g/mol. Its IUPAC name is (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

Molecular Properties

• Compound Name: (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
• PubChem CID: 45115523
• Molecular Formula: C39H66O14
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.45
• IUPAC Name: (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
• SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@@]43C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H66O14/c1-18(20(3)15-50-35-33(31(47)26(44)16-51-35)53-36-32(49-6)30(46)25(43)17-52-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)48/h7-8,18-36,40-48H,9-17H2,1-6H3/b8-7+/t18-,19-,20-,21-,22+,23-,24?,25-,26-,27-,28?,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1
• InChIKey: XCIMMEILEFDKKX-RTAAKEHASA-N
• XLogP: 0.07
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (CID 45115523) is (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

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

The canonical SMILES for (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is CO[C@H]1[C@H](O[C@H]2[C@H](OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@@]43C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O.

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

The InChIKey is XCIMMEILEFDKKX-RTAAKEHASA-N. The full InChI is InChI=1S/C39H66O14/c1-18(20(3)15-50-35-33(31(47)26(44)16-51-35)53-36-32(49-6)30(46)25(43)17-52-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)48/h7-8,18-36,40-48H,9-17H2,1-6H3/b8-7+/t18-,19-,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,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?

(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol has a molecular weight of 758.94 g/mol, XLogP of 0.07, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is sourced from PubChem (CID 45115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).