(3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol

C29H50O4 — CID 101032514

About (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol

(3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol (PubChem CID 101032514) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

Molecular Properties

• Compound Name: (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
• PubChem CID: 101032514
• Molecular Formula: C29H50O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.37
• IUPAC Name: (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
• SMILES: CC(C[C@H](C)C1=CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(C)(C)O
• InChI: InChI=1S/C29H50O4/c1-17(19(3)26(4,5)32)14-18(2)22-8-9-23-21-15-25(31)29(33)16-20(30)10-13-28(29,7)24(21)11-12-27(22,23)6/h8,17-21,23-25,30-33H,9-16H2,1-7H3/t17?,18-,19?,20-,21-,23-,24-,25+,27+,28+,29-/m0/s1
• InChIKey: JUCPPQHRQNUYEK-SIUZBHLUSA-N
• XLogP: 5.08
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• 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,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol?

The IUPAC name of (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol (CID 101032514) is (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

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

The canonical SMILES for (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol is CC(C[C@H](C)C1=CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(C)(C)O.

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

The InChIKey is JUCPPQHRQNUYEK-SIUZBHLUSA-N. The full InChI is InChI=1S/C29H50O4/c1-17(19(3)26(4,5)32)14-18(2)22-8-9-23-21-15-25(31)29(33)16-20(30)10-13-28(29,7)24(21)11-12-27(22,23)6/h8,17-21,23-25,30-33H,9-16H2,1-7H3/t17?,18-,19?,20-,21-,23-,24-,25+,27+,28+,29-/m0/s1.

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

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

Where does this data come from?

All data for (3S,5R,6R,8S,9S,10R,13S,14S)-17-[(2S)-6-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol is sourced from PubChem (CID 101032514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).