(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

C41H72O12 — CID 44566724

About (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol (PubChem CID 44566724) has the molecular formula C41H72O12 and a molecular weight of 757.02 g/mol. Its IUPAC name is (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol.

Molecular Properties

• Compound Name: (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
• PubChem CID: 44566724
• Molecular Formula: C41H72O12
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.50
• IUPAC Name: (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
• SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](OCC[C@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](OC)[C@@H]1O
• InChI: InChI=1S/C41H72O12/c1-21(2)23(12-15-50-39-37(34(46)31(19-42)52-39)53-38-36(49-7)35(47)32(48-6)20-51-38)9-8-22(3)27-18-30(45)33-25-17-29(44)28-16-24(43)10-13-40(28,4)26(25)11-14-41(27,33)5/h21-39,42-47H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m1/s1
• InChIKey: YAWQNZMGMZHUNP-DCIWJXSCSA-N
• XLogP: 3.25
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?

The IUPAC name of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol (CID 44566724) is (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol.

What is the SMILES notation for (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?

The canonical SMILES for (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol is CO[C@H]1[C@H](O[C@H]2[C@H](OCC[C@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](OC)[C@@H]1O.

What is the InChIKey of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?

The InChIKey is YAWQNZMGMZHUNP-DCIWJXSCSA-N. The full InChI is InChI=1S/C41H72O12/c1-21(2)23(12-15-50-39-37(34(46)31(19-42)52-39)53-38-36(49-7)35(47)32(48-6)20-51-38)9-8-22(3)27-18-30(45)33-25-17-29(44)28-16-24(43)10-13-40(28,4)26(25)11-14-41(27,33)5/h21-39,42-47H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m1/s1.

What are the key properties of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol?

(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol has a molecular weight of 757.02 g/mol, XLogP of 3.25, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol is sourced from PubChem (CID 44566724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).