(8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H38O3 — CID 70305234

About (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70305234) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70305234
• Molecular Formula: C31H38O3
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.28
• IUPAC Name: (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#CC1(O)C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C31H38O3/c1-6-15-31(34)27(33)17-26-24-13-9-20-16-22(32)12-14-23(20)28(24)25(18-30(26,31)5)19-7-10-21(11-8-19)29(2,3)4/h7-8,10-11,16,24-27,33-34H,9,12-14,17-18H2,1-5H3/t24-,25?,26-,27?,30-,31?/m0/s1
• InChIKey: SSWLAXIGDUUPKB-ATTYJZTKSA-N
• XLogP: 5.61
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70305234) is (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#CC1(O)C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)(C)C)cc3)C[C@@]21C.

What is the InChIKey of (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is SSWLAXIGDUUPKB-ATTYJZTKSA-N. The full InChI is InChI=1S/C31H38O3/c1-6-15-31(34)27(33)17-26-24-13-9-20-16-22(32)12-14-23(20)28(24)25(18-30(26,31)5)19-7-10-21(11-8-19)29(2,3)4/h7-8,10-11,16,24-27,33-34H,9,12-14,17-18H2,1-5H3/t24-,25?,26-,27?,30-,31?/m0/s1.

What are the key properties of (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 458.64 g/mol, XLogP of 5.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S)-11-(4-tert-butylphenyl)-16,17-dihydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70305234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).