[17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H48Br2O2 — CID 5358085

About [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 5358085) has the molecular formula C31H48Br2O2 and a molecular weight of 612.53 g/mol. Its IUPAC name is [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 5358085
• Molecular Formula: C31H48Br2O2
• Molecular Weight: 612.53 g/mol
• Exact Mass: 610.20
• IUPAC Name: [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCC(/C(Br)=C(/Br)C(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C31H48Br2O2/c1-8-23(18(2)3)29(33)28(32)19(4)25-11-12-26-24-10-9-21-17-22(35-20(5)34)13-15-30(21,6)27(24)14-16-31(25,26)7/h9,18-19,22-27H,8,10-17H2,1-7H3/b29-28-
• InChIKey: KWPFHFMDXUEMSP-ZIADKAODSA-N
• XLogP: 9.82
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	9.82
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 [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 5358085) is [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCC(/C(Br)=C(/Br)C(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is KWPFHFMDXUEMSP-ZIADKAODSA-N. The full InChI is InChI=1S/C31H48Br2O2/c1-8-23(18(2)3)29(33)28(32)19(4)25-11-12-26-24-10-9-21-17-22(35-20(5)34)13-15-30(21,6)27(24)14-16-31(25,26)7/h9,18-19,22-27H,8,10-17H2,1-7H3/b29-28-.

What are the key properties of [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 612.53 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[(Z)-3,4-dibromo-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 5358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).