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

C38H64O13 — CID 15384995

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

(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (PubChem CID 15384995) has the molecular formula C38H64O13 and a molecular weight of 728.92 g/mol. Its IUPAC name is (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.

Molecular Properties

• Compound Name: (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• PubChem CID: 15384995
• Molecular Formula: C38H64O13
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.43
• IUPAC Name: (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](OC(/C=C/[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C[C@@H]5[C@@H](O)C[C@]34O)C(C)C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23-,24+,25-,26-,27?,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1
• InChIKey: YENSMNGJRGSIOD-VXSGOUJQSA-N
• XLogP: 0.85
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (CID 15384995) is (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.

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

The canonical SMILES for (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is CO[C@H]1[C@H](O[C@H]2[C@H](OC(/C=C/[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C[C@@H]5[C@@H](O)C[C@]34O)C(C)C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O.

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

The InChIKey is YENSMNGJRGSIOD-VXSGOUJQSA-N. The full InChI is InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3/b8-7+/t19-,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,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol?

(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol has a molecular weight of 728.92 g/mol, XLogP of 0.85, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is sourced from PubChem (CID 15384995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).