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

C28H38O3 — CID 11868960

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

[(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 11868960) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 11868960
• Molecular Formula: C28H38O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.28
• IUPAC Name: [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COc1ccc(C2=CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]43)C2)cc1
• InChI: InChI=1S/C28H38O3/c1-18(29)31-26-12-11-24-23-10-7-21-17-20(19-5-8-22(30-4)9-6-19)13-15-27(21,2)25(23)14-16-28(24,26)3/h5-6,8-9,13,21,23-26H,7,10-12,14-17H2,1-4H3/t21-,23+,24-,25+,26-,27-,28-/m0/s1
• InChIKey: KXXIKUQRERCHIS-HPUCLRBXSA-N
• XLogP: 6.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 11868960) is [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is COc1ccc(C2=CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]43)C2)cc1.

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

The InChIKey is KXXIKUQRERCHIS-HPUCLRBXSA-N. The full InChI is InChI=1S/C28H38O3/c1-18(29)31-26-12-11-24-23-10-7-21-17-20(19-5-8-22(30-4)9-6-19)13-15-27(21,2)25(23)14-16-28(24,26)3/h5-6,8-9,13,21,23-26H,7,10-12,14-17H2,1-4H3/t21-,23+,24-,25+,26-,27-,28-/m0/s1.

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

[(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 422.61 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 11868960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).