(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C21H28O — CID 53325737

About (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 53325737) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 53325737
• Molecular Formula: C21H28O
• Molecular Weight: 296.45 g/mol
• Exact Mass: 296.21
• IUPAC Name: (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC/C=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H28O/c1-3-4-15-6-10-20-19-8-5-14-13-16(22)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,18-20,22H,3,5-6,8,10-12H2,1-2H3/b15-4+/t18-,19-,20+,21-/m1/s1
• InChIKey: XVRQJYAUFXQIJD-XPLKKPPNSA-N
• XLogP: 5.58
• 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	296.45
LogP ≤ 5	5.58
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 (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 53325737) is (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CC/C=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is XVRQJYAUFXQIJD-XPLKKPPNSA-N. The full InChI is InChI=1S/C21H28O/c1-3-4-15-6-10-20-19-8-5-14-13-16(22)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,18-20,22H,3,5-6,8,10-12H2,1-2H3/b15-4+/t18-,19-,20+,21-/m1/s1.

What are the key properties of (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 296.45 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 53325737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).