(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C58H100O2 — CID 167669335

About (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167669335) has the molecular formula C58H100O2 and a molecular weight of 829.44 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 167669335
• Molecular Formula: C58H100O2
• Molecular Weight: 829.44 g/mol
• Exact Mass: 828.77
• IUPAC Name: (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCC(CC)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCC(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H52O.C29H48O/c2*1-6-21(7-2)10-8-9-20(3)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,4)27(24)16-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3;8-9,11,20-21,23-27,30H,6-7,10,12-19H2,1-5H3/b;9-8+/t20-,22?,23+,24+,25-,26+,27+,28+,29-;20-,23+,24+,25-,26+,27+,28+,29-/m11/s1
• InChIKey: TWHWSUXCKZOTJX-GIXFOLEPSA-N
• XLogP: 16.19
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.44
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167669335) is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(CC)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCC(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is TWHWSUXCKZOTJX-GIXFOLEPSA-N. The full InChI is InChI=1S/C29H52O.C29H48O/c2*1-6-21(7-2)10-8-9-20(3)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,4)27(24)16-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3;8-9,11,20-21,23-27,30H,6-7,10,12-19H2,1-5H3/b;9-8+/t20-,22?,23+,24+,25-,26+,27+,28+,29-;20-,23+,24+,25-,26+,27+,28+,29-/m11/s1.

What are the key properties of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 829.44 g/mol, XLogP of 16.19, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167669335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).