(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C21H34O — CID 54023904

About (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 54023904) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 54023904
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C)[C@H](O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C21H34O/c1-13-7-9-20(3)15(11-13)5-6-16-17(20)8-10-21(4)18(16)12-14(2)19(21)22/h5,13-14,16-19,22H,6-12H2,1-4H3/t13-,14-,16+,17-,18-,19-,20-,21-/m0/s1
• InChIKey: LAUYBCKACCIDQT-KXJUVYHKSA-N
• XLogP: 5.19
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.50
LogP ≤ 5	5.19
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 (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 54023904) is (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C)[C@H](O)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is LAUYBCKACCIDQT-KXJUVYHKSA-N. The full InChI is InChI=1S/C21H34O/c1-13-7-9-20(3)15(11-13)5-6-16-17(20)8-10-21(4)18(16)12-14(2)19(21)22/h5,13-14,16-19,22H,6-12H2,1-4H3/t13-,14-,16+,17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 302.50 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 54023904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).