(8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol

C31H45N3O2 — CID 90867982

About (8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol

(8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol (PubChem CID 90867982) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 90867982
• Molecular Formula: C31H45N3O2
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.35
• IUPAC Name: (8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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=C/C(=N/c5coc(C)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C31H45N3O2/c1-9-27(33-34(7)8)31(6)19(2)14-25-24-11-10-21-16-22(32-23-15-20(3)36-18-23)12-13-29(21,4)28(24)26(35)17-30(25,31)5/h12-13,15-16,18-19,24-26,28,35H,9-11,14,17H2,1-8H3/b32-22+,33-27?/t19-,24+,25+,26+,28-,29+,30+,31-/m1/s1
• InChIKey: JGIWABFNMBOIND-GJWJDHLISA-N
• XLogP: 6.95
• TPSA: 61.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	6.95
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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol (CID 90867982) is (8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-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=C/C(=N/c5coc(C)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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

The InChIKey is JGIWABFNMBOIND-GJWJDHLISA-N. The full InChI is InChI=1S/C31H45N3O2/c1-9-27(33-34(7)8)31(6)19(2)14-25-24-11-10-21-16-22(32-23-15-20(3)36-18-23)12-13-29(21,4)28(24)26(35)17-30(25,31)5/h12-13,15-16,18-19,24-26,28,35H,9-11,14,17H2,1-8H3/b32-22+,33-27?/t19-,24+,25+,26+,28-,29+,30+,31-/m1/s1.

What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol?

(8S,9S,10R,11S,13S,14S,16R,17S)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 491.72 g/mol, XLogP of 6.95, 4 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)-17-[N-(dimethylamino)-C-ethylcarbonimidoyl]-10,13,16,17-tetramethyl-3-(5-methylfuran-3-yl)imino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 90867982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).