(8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol

C33H46BrN3O2 — CID 90826637

About (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol

(8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol (PubChem CID 90826637) has the molecular formula C33H46BrN3O2 and a molecular weight of 596.65 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 90826637
• Molecular Formula: C33H46BrN3O2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 595.28
• IUPAC Name: (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol
• SMILES: CCC(=NN(C)C)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=NOCc5cccc(Br)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C33H46BrN3O2/c1-8-29(35-37(6)7)33(5)21(2)16-27-26-13-12-23-18-25(36-39-20-22-10-9-11-24(34)17-22)14-15-31(23,3)30(26)28(38)19-32(27,33)4/h9-11,14-15,17-18,21,26-28,30,38H,8,12-13,16,19-20H2,1-7H3/t21-,26+,27+,28+,30-,31+,32+,33-/m1/s1
• InChIKey: HOWBIQNHHZBMBU-CLGIBGPKSA-N
• XLogP: 7.61
• TPSA: 57.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

The IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol (CID 90826637) is (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol.

What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol is CCC(=NN(C)C)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=NOCc5cccc(Br)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

The InChIKey is HOWBIQNHHZBMBU-CLGIBGPKSA-N. The full InChI is InChI=1S/C33H46BrN3O2/c1-8-29(35-37(6)7)33(5)21(2)16-27-26-13-12-23-18-25(36-39-20-22-10-9-11-24(34)17-22)14-15-31(23,3)30(26)28(38)19-32(27,33)4/h9-11,14-15,17-18,21,26-28,30,38H,8,12-13,16,19-20H2,1-7H3/t21-,26+,27+,28+,30-,31+,32+,33-/m1/s1.

What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

(8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 596.65 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11S,13S,14S,16R,17S)-3-[(3-bromophenyl)methoxyimino]-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 90826637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).