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

C28H40O2 — CID 11463962

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

(3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11463962) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 11463962
• Molecular Formula: C28H40O2
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.30
• IUPAC Name: (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
• InChI: InChI=1S/C28H40O2/c1-4-30-28(18-20-8-6-5-7-9-20)17-16-26(2)21(19-28)10-11-22-23-12-13-25(29)27(23,3)15-14-24(22)26/h5-9,21-24H,4,10-19H2,1-3H3/t21?,22-,23-,24-,26-,27-,28-/m0/s1
• InChIKey: TXSSZDWFIBTUCV-ZJVUCHRGSA-N
• XLogP: 6.62
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11463962) is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

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

The InChIKey is TXSSZDWFIBTUCV-ZJVUCHRGSA-N. The full InChI is InChI=1S/C28H40O2/c1-4-30-28(18-20-8-6-5-7-9-20)17-16-26(2)21(19-28)10-11-22-23-12-13-25(29)27(23,3)15-14-24(22)26/h5-9,21-24H,4,10-19H2,1-3H3/t21?,22-,23-,24-,26-,27-,28-/m0/s1.

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

(3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 408.63 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11463962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).