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

C26H40O3 — CID 163734412

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

1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163734412) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 163734412
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: 1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C26H40O3/c1-17(27)21-9-10-22-20-8-7-18-16-19(29-24-6-4-5-15-28-24)11-13-25(18,2)23(20)12-14-26(21,22)3/h7,19-24H,4-6,8-16H2,1-3H3/t19-,20-,21?,22-,23?,24?,25-,26+/m0/s1
• InChIKey: LCINYWGSCGDGIS-AQYIPMCNSA-N
• XLogP: 6.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
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,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 163734412) is 1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is LCINYWGSCGDGIS-AQYIPMCNSA-N. The full InChI is InChI=1S/C26H40O3/c1-17(27)21-9-10-22-20-8-7-18-16-19(29-24-6-4-5-15-28-24)11-13-25(18,2)23(20)12-14-26(21,22)3/h7,19-24H,4-6,8-16H2,1-3H3/t19-,20-,21?,22-,23?,24?,25-,26+/m0/s1.

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

1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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 400.60 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-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 163734412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).