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

C22H34O3 — CID 153119271

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

1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 153119271) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 153119271
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COCC12CC[C@H](O)CC1=CCC1[C@@H]2CCC2(C)C(C(C)=O)CC[C@@H]12
• InChI: InChI=1S/C22H34O3/c1-14(23)18-6-7-19-17-5-4-15-12-16(24)8-11-22(15,13-25-3)20(17)9-10-21(18,19)2/h4,16-20,24H,5-13H2,1-3H3/t16-,17?,18?,19-,20-,21?,22?/m0/s1
• InChIKey: VUNHTDFJRCWFBK-QUFYOJSBSA-N
• XLogP: 4.14
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 153119271) is 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CC[C@H](O)CC1=CCC1[C@@H]2CCC2(C)C(C(C)=O)CC[C@@H]12.

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

The InChIKey is VUNHTDFJRCWFBK-QUFYOJSBSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(23)18-6-7-19-17-5-4-15-12-16(24)8-11-22(15,13-25-3)20(17)9-10-21(18,19)2/h4,16-20,24H,5-13H2,1-3H3/t16-,17?,18?,19-,20-,21?,22?/m0/s1.

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

1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 153119271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).