[(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H36O3 — CID 142047716

About [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 142047716) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 142047716
• Molecular Formula: C24H36O3
• Molecular Weight: 372.55 g/mol
• Exact Mass: 372.27
• IUPAC Name: [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: C=C[C@H]1C[C@@]2(C)C(CC[C@@H]2OC(C)=O)C2C(C)CC3=C(CC[C@H](OC)C3)C21
• InChI: InChI=1S/C24H36O3/c1-6-16-13-24(4)20(9-10-21(24)27-15(3)25)22-14(2)11-17-12-18(26-5)7-8-19(17)23(16)22/h6,14,16,18,20-23H,1,7-13H2,2-5H3/t14?,16-,18-,20?,21-,22?,23?,24-/m0/s1
• InChIKey: DUYCOMRCNDOLNU-ACZOBQFMSA-N
• XLogP: 5.31
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 142047716) is [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is C=C[C@H]1C[C@@]2(C)C(CC[C@@H]2OC(C)=O)C2C(C)CC3=C(CC[C@H](OC)C3)C21.

What is the InChIKey of [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is DUYCOMRCNDOLNU-ACZOBQFMSA-N. The full InChI is InChI=1S/C24H36O3/c1-6-16-13-24(4)20(9-10-21(24)27-15(3)25)22-14(2)11-17-12-18(26-5)7-8-19(17)23(16)22/h6,14,16,18,20-23H,1,7-13H2,2-5H3/t14?,16-,18-,20?,21-,22?,23?,24-/m0/s1.

What are the key properties of [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 372.55 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,7R,11R,13S,17S)-11-ethenyl-3-methoxy-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 142047716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).