[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate

C28H38O4 — CID 122640238

About [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate

[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate (PubChem CID 122640238) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
• PubChem CID: 122640238
• Molecular Formula: C28H38O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.28
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
• SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCC5CCCC5)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H38O4/c1-18(29)31-26-13-12-25-24-10-8-20-17-21(32-27(30)14-7-19-5-3-4-6-19)9-11-22(20)23(24)15-16-28(25,26)2/h9,11,17,19,23-26H,3-8,10,12-16H2,1-2H3/t23-,24-,25+,26+,28+/m1/s1
• InChIKey: MPHYWYVDOKJIJJ-VMBLQBCYSA-N
• XLogP: 6.35
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate (CID 122640238) is [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCC5CCCC5)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate?

The InChIKey is MPHYWYVDOKJIJJ-VMBLQBCYSA-N. The full InChI is InChI=1S/C28H38O4/c1-18(29)31-26-13-12-25-24-10-8-20-17-21(32-27(30)14-7-19-5-3-4-6-19)9-11-22(20)23(24)15-16-28(25,26)2/h9,11,17,19,23-26H,3-8,10,12-16H2,1-2H3/t23-,24-,25+,26+,28+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate?

[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate has a molecular weight of 438.61 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 122640238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).