1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C25H38O2 — CID 154195409

About 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 154195409) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 154195409
• Molecular Formula: C25H38O2
• Molecular Weight: 370.58 g/mol
• Exact Mass: 370.29
• IUPAC Name: 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CCOC1=CC2=C(C)C[C@H]3[C@@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
• InChI: InChI=1S/C25H38O2/c1-7-27-18-8-10-24(5)20-9-11-25(6)22(13-16(3)23(25)17(4)26)19(20)12-15(2)21(24)14-18/h14,16,19-20,22-23H,7-13H2,1-6H3/t16-,19-,20+,22+,23-,24-,25+/m1/s1
• InChIKey: RAHACZBNYCGIIZ-GKQGOBORSA-N
• XLogP: 6.32
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 154195409) is 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CCOC1=CC2=C(C)C[C@H]3[C@@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.

What is the InChIKey of 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is RAHACZBNYCGIIZ-GKQGOBORSA-N. The full InChI is InChI=1S/C25H38O2/c1-7-27-18-8-10-24(5)20-9-11-25(6)22(13-16(3)23(25)17(4)26)19(20)12-15(2)21(24)14-18/h14,16,19-20,22-23H,7-13H2,1-6H3/t16-,19-,20+,22+,23-,24-,25+/m1/s1.

What are the key properties of 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 370.58 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 154195409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).