(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C21H32O — CID 142858893

About (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 142858893) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 142858893
• Molecular Formula: C21H32O
• Molecular Weight: 300.49 g/mol
• Exact Mass: 300.25
• IUPAC Name: (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C=C1CC2(CC)[C@@H](CC[C@]2(C)O)C2CCC3=CCCCC3[C@@H]12
• InChI: InChI=1S/C21H32O/c1-4-21-13-14(2)19-16-8-6-5-7-15(16)9-10-17(19)18(21)11-12-20(21,3)22/h7,16-19,22H,2,4-6,8-13H2,1,3H3/t16?,17?,18-,19+,20-,21?/m0/s1
• InChIKey: LNUAAJPZAXZUHK-GEPBRUFYSA-N
• XLogP: 5.26
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	300.49
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 142858893) is (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C=C1CC2(CC)[C@@H](CC[C@]2(C)O)C2CCC3=CCCCC3[C@@H]12.

What is the InChIKey of (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is LNUAAJPZAXZUHK-GEPBRUFYSA-N. The full InChI is InChI=1S/C21H32O/c1-4-21-13-14(2)19-16-8-6-5-7-15(16)9-10-17(19)18(21)11-12-20(21,3)22/h7,16-19,22H,2,4-6,8-13H2,1,3H3/t16?,17?,18-,19+,20-,21?/m0/s1.

What are the key properties of (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 300.49 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142858893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).