1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one

C32H52Br4O — CID 154283287

About 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one

1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one (PubChem CID 154283287) has the molecular formula C32H52Br4O and a molecular weight of 772.38 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one
• PubChem CID: 154283287
• Molecular Formula: C32H52Br4O
• Molecular Weight: 772.38 g/mol
• Exact Mass: 768.08
• IUPAC Name: 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one
• SMILES: CCC(=O)C1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C(Br)C(Br)[C@@H](CC)C(C)C)CC[C@H]4[C@@H]3CC(Br)C2(Br)C1
• InChI: InChI=1S/C32H52Br4O/c1-8-21(18(3)4)29(35)28(34)19(5)23-10-11-24-22-16-27(33)32(36)17-20(26(37)9-2)12-15-31(32,7)25(22)13-14-30(23,24)6/h18-25,27-29H,8-17H2,1-7H3/t19-,20?,21-,22-,23+,24-,25-,27?,28?,29?,30+,31+,32?/m0/s1
• InChIKey: MLYWMMQAMBSIBZ-DPAMREJMSA-N
• XLogP: 10.98
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.38
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one?

The IUPAC name of 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one (CID 154283287) is 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one.

What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one?

The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one is CCC(=O)C1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C(Br)C(Br)[C@@H](CC)C(C)C)CC[C@H]4[C@@H]3CC(Br)C2(Br)C1.

What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one?

The InChIKey is MLYWMMQAMBSIBZ-DPAMREJMSA-N. The full InChI is InChI=1S/C32H52Br4O/c1-8-21(18(3)4)29(35)28(34)19(5)23-10-11-24-22-16-27(33)32(36)17-20(26(37)9-2)12-15-31(32,7)25(22)13-14-30(23,24)6/h18-25,27-29H,8-17H2,1-7H3/t19-,20?,21-,22-,23+,24-,25-,27?,28?,29?,30+,31+,32?/m0/s1.

What are the key properties of 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one?

1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one has a molecular weight of 772.38 g/mol, XLogP of 10.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,13S,14S,17R)-5,6-dibromo-17-[(2S,5S)-3,4-dibromo-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one is sourced from PubChem (CID 154283287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).