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

C38H64O14 — CID 162861261

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

(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 162861261) has the molecular formula C38H64O14 and a molecular weight of 744.92 g/mol. Its IUPAC name is (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• PubChem CID: 162861261
• Molecular Formula: C38H64O14
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.43
• IUPAC Name: (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES: C[C@H](/C=C/[C@@H](C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)C[C@@]21O
• InChI: InChI=1S/C38H64O14/c1-17(19(3)14-49-34-31(46)27(42)23(40)15-50-34)6-7-18(2)26-29(44)30(45)33-37(26,5)11-9-25-36(4)10-8-20(12-21(36)22(39)13-38(25,33)48)52-35-32(47)28(43)24(41)16-51-35/h6-7,17-35,39-48H,8-16H2,1-5H3/b7-6+/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38+/m1/s1
• InChIKey: ULVIRSUXZPXFIP-FLYZJOTKSA-N
• XLogP: -0.58
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 162861261) is (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

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

The canonical SMILES for (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is C[C@H](/C=C/[C@@H](C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)C[C@@]21O.

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

The InChIKey is ULVIRSUXZPXFIP-FLYZJOTKSA-N. The full InChI is InChI=1S/C38H64O14/c1-17(19(3)14-49-34-31(46)27(42)23(40)15-50-34)6-7-18(2)26-29(44)30(45)33-37(26,5)11-9-25-36(4)10-8-20(12-21(36)22(39)13-38(25,33)48)52-35-32(47)28(43)24(41)16-51-35/h6-7,17-35,39-48H,8-16H2,1-5H3/b7-6+/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38+/m1/s1.

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

(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 744.92 g/mol, XLogP of -0.58, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 162861261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).