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

C28H38O5 — CID 154375266

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

[(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 154375266) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 154375266
• Molecular Formula: C28H38O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.27
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)OCC3CCCCC3)CC[C@@H]12
• InChI: InChI=1S/C28H38O5/c1-18(29)32-21-9-11-22-20(16-21)8-10-24-23(22)14-15-28(2)25(24)12-13-26(28)33-27(30)31-17-19-6-4-3-5-7-19/h9,11,16,19,23-26H,3-8,10,12-15,17H2,1-2H3/t23-,24-,25+,26+,28+/m1/s1
• InChIKey: CZMFJPMSMGCQGL-VMBLQBCYSA-N
• XLogP: 6.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 154375266) is [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)OCC3CCCCC3)CC[C@@H]12.

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

The InChIKey is CZMFJPMSMGCQGL-VMBLQBCYSA-N. The full InChI is InChI=1S/C28H38O5/c1-18(29)32-21-9-11-22-20(16-21)8-10-24-23(22)14-15-28(2)25(24)12-13-26(28)33-27(30)31-17-19-6-4-3-5-7-19/h9,11,16,19,23-26H,3-8,10,12-15,17H2,1-2H3/t23-,24-,25+,26+,28+/m1/s1.

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

[(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 454.61 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 154375266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).