1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone

C24H31ClN4O2 — CID 154993699

About 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone (PubChem CID 154993699) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
• PubChem CID: 154993699
• Molecular Formula: C24H31ClN4O2
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.21
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CC#CCl)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1ncnn1
• InChI: InChI=1S/C24H31ClN4O2/c1-23-10-7-18-17-8-11-24(31,9-2-12-25)13-16(17)3-4-19(18)20(23)5-6-21(23)22(30)14-29-27-15-26-28-29/h3,15,17-21,31H,4-11,13-14H2,1H3/t17-,18+,19+,20-,21+,23-,24-/m0/s1
• InChIKey: LOZAAESQZUTMFK-DDKQVVKFSA-N
• XLogP: 3.75
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone (CID 154993699) is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone.

What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CC#CCl)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1ncnn1.

What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?

The InChIKey is LOZAAESQZUTMFK-DDKQVVKFSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-23-10-7-18-17-8-11-24(31,9-2-12-25)13-16(17)3-4-19(18)20(23)5-6-21(23)22(30)14-29-27-15-26-28-29/h3,15,17-21,31H,4-11,13-14H2,1H3/t17-,18+,19+,20-,21+,23-,24-/m0/s1.

What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone?

1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone has a molecular weight of 442.99 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 154993699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).