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

C22H34O2 — CID 154367509

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

1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one (PubChem CID 154367509) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one
• PubChem CID: 154367509
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=CO
• InChI: InChI=1S/C22H34O2/c1-21-12-4-3-5-15(21)6-7-16-17-8-9-19(20(24)11-14-23)22(17,2)13-10-18(16)21/h11,14-19,23H,3-10,12-13H2,1-2H3/t15?,16-,17-,18-,19+,21-,22-/m0/s1
• InChIKey: WVAGMLLIYHNMRX-HHGYJUQUSA-N
• XLogP: 5.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one (CID 154367509) is 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one.

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

The canonical SMILES for 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=CO.

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

The InChIKey is WVAGMLLIYHNMRX-HHGYJUQUSA-N. The full InChI is InChI=1S/C22H34O2/c1-21-12-4-3-5-15(21)6-7-16-17-8-9-19(20(24)11-14-23)22(17,2)13-10-18(16)21/h11,14-19,23H,3-10,12-13H2,1-2H3/t15?,16-,17-,18-,19+,21-,22-/m0/s1.

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

1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one has a molecular weight of 330.51 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 154367509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).