[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H37BrO3 — CID 71615257

About [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 71615257) has the molecular formula C30H37BrO3 and a molecular weight of 525.53 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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: [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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: 71615257
• Molecular Formula: C30H37BrO3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 524.19
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5ccccc5Br)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H37BrO3/c1-19(32)34-22-14-16-29(2)21(18-22)9-10-23-24-11-12-26(30(24,3)17-15-25(23)29)28(33)13-8-20-6-4-5-7-27(20)31/h4-9,13,22-26H,10-12,14-18H2,1-3H3/b13-8+/t22-,23-,24-,25-,26+,29-,30-/m0/s1
• InChIKey: ARBHIDGIBITHCF-XZYAFWEPSA-N
• XLogP: 7.54
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 71615257) is [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/c5ccccc5Br)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 ARBHIDGIBITHCF-XZYAFWEPSA-N. The full InChI is InChI=1S/C30H37BrO3/c1-19(32)34-22-14-16-29(2)21(18-22)9-10-23-24-11-12-26(30(24,3)17-15-25(23)29)28(33)13-8-20-6-4-5-7-27(20)31/h4-9,13,22-26H,10-12,14-18H2,1-3H3/b13-8+/t22-,23-,24-,25-,26+,29-,30-/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 525.53 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-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 71615257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).