[(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H38O2 — CID 91358405

About [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 91358405) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 91358405
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H38O2/c1-6-24(26-17(3)25)14-11-21-18-15-16(2)19-9-7-8-12-22(19,4)20(18)10-13-23(21,24)5/h9,16,18,20-21H,6-8,10-15H2,1-5H3/t16?,18-,20+,21+,22+,23+,24-/m1/s1
• InChIKey: FNGFTCAXGMCYIU-PYUQGIHYSA-N
• XLogP: 6.30
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 91358405) is [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is FNGFTCAXGMCYIU-PYUQGIHYSA-N. The full InChI is InChI=1S/C24H38O2/c1-6-24(26-17(3)25)14-11-21-18-15-16(2)19-9-7-8-12-22(19,4)20(18)10-13-23(21,24)5/h9,16,18,20-21H,6-8,10-15H2,1-5H3/t16?,18-,20+,21+,22+,23+,24-/m1/s1.

What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 358.57 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 91358405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).