(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol

C37H62O14 — CID 163115437

About (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol

(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol (PubChem CID 163115437) has the molecular formula C37H62O14 and a molecular weight of 730.89 g/mol. Its IUPAC name is (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol.

Molecular Properties

• Compound Name: (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol
• PubChem CID: 163115437
• Molecular Formula: C37H62O14
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.41
• IUPAC Name: (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol
• SMILES: CC(C)[C@H](/C=C/[C@@H](C)[C@H]1CC(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H62O14/c1-16(2)23(49-34-31(29(45)24(14-38)50-34)51-33-30(46)28(44)22(42)15-48-33)7-6-17(3)18-12-20(40)32-35(18,4)11-9-25-36(5)10-8-19(39)27(43)26(36)21(41)13-37(25,32)47/h6-7,16-34,38-47H,8-15H2,1-5H3/b7-6+/t17-,18-,19+,20?,21?,22-,23+,24+,25?,26?,27+,28+,29+,30-,31-,32?,33+,34-,35-,36-,37+/m1/s1
• InChIKey: XQZTZPMYUSVHDB-GSSYKWFWSA-N
• XLogP: -0.83
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	10
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,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol?

The IUPAC name of (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol (CID 163115437) is (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol.

What is the SMILES notation for (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol?

The canonical SMILES for (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol is CC(C)[C@H](/C=C/[C@@H](C)[C@H]1CC(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol?

The InChIKey is XQZTZPMYUSVHDB-GSSYKWFWSA-N. The full InChI is InChI=1S/C37H62O14/c1-16(2)23(49-34-31(29(45)24(14-38)50-34)51-33-30(46)28(44)22(42)15-48-33)7-6-17(3)18-12-20(40)32-35(18,4)11-9-25-36(5)10-8-19(39)27(43)26(36)21(41)13-37(25,32)47/h6-7,16-34,38-47H,8-15H2,1-5H3/b7-6+/t17-,18-,19+,20?,21?,22-,23+,24+,25?,26?,27+,28+,29+,30-,31-,32?,33+,34-,35-,36-,37+/m1/s1.

What are the key properties of (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol?

(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol has a molecular weight of 730.89 g/mol, XLogP of -0.83, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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-3,4,6,8,15-pentol is sourced from PubChem (CID 163115437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).