(3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol

C29H50O4 — CID 154776098

About (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol

(3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol (PubChem CID 154776098) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol.

Molecular Properties

• Compound Name: (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol
• PubChem CID: 154776098
• Molecular Formula: C29H50O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.37
• IUPAC Name: (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol
• SMILES: CC(C)=CCCC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@H]2C[C@H](O)C2C(C)(C)[C@@H](O)CC[C@@]21C
• InChI: InChI=1S/C29H50O4/c1-17(2)9-8-12-29(7,33)18-10-13-27(5)19-16-22(31)25-26(3,4)23(32)11-14-28(25,6)20(19)15-21(30)24(18)27/h9,18-25,30-33H,8,10-16H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,25?,27+,28+,29?/m0/s1
• InChIKey: FPALOOPZBKHSKG-PYJVPUTHSA-N
• XLogP: 5.08
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol?

The IUPAC name of (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol (CID 154776098) is (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol.

What is the SMILES notation for (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol?

The canonical SMILES for (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol is CC(C)=CCCC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@H]2C[C@H](O)C2C(C)(C)[C@@H](O)CC[C@@]21C.

What is the InChIKey of (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol?

The InChIKey is FPALOOPZBKHSKG-PYJVPUTHSA-N. The full InChI is InChI=1S/C29H50O4/c1-17(2)9-8-12-29(7,33)18-10-13-27(5)19-16-22(31)25-26(3,4)23(32)11-14-28(25,6)20(19)15-21(30)24(18)27/h9,18-25,30-33H,8,10-16H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,25?,27+,28+,29?/m0/s1.

What are the key properties of (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol?

(3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol has a molecular weight of 462.72 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol is sourced from PubChem (CID 154776098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).