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

C30H39N5O8 — CID 11945366

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

[(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11945366) has the molecular formula C30H39N5O8 and a molecular weight of 597.67 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 11945366
• Molecular Formula: C30H39N5O8
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.28
• IUPAC Name: [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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]2CC[C@@]2(C)[C@H]3C[C@@H](C[N+](=O)[O-])[C@@H]2/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C30H39N5O8/c1-17(31-32-26-8-6-21(34(39)40)15-27(26)35(41)42)28-19(16-33(37)38)13-25-23-7-5-20-14-22(43-18(2)36)9-11-29(20,3)24(23)10-12-30(25,28)4/h5-6,8,15,19,22-25,28,32H,7,9-14,16H2,1-4H3/b31-17+/t19-,22-,23-,24+,25-,28-,29-,30-/m0/s1
• InChIKey: UCEHKNHPQSKYBD-WHJPIQDMSA-N
• XLogP: 6.30
• TPSA: 180.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11945366) is [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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]2CC[C@@]2(C)[C@H]3C[C@@H](C[N+](=O)[O-])[C@@H]2/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.

What is the InChIKey of [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is UCEHKNHPQSKYBD-WHJPIQDMSA-N. The full InChI is InChI=1S/C30H39N5O8/c1-17(31-32-26-8-6-21(34(39)40)15-27(26)35(41)42)28-19(16-33(37)38)13-25-23-7-5-20-14-22(43-18(2)36)9-11-29(20,3)24(23)10-12-30(25,28)4/h5-6,8,15,19,22-25,28,32H,7,9-14,16H2,1-4H3/b31-17+/t19-,22-,23-,24+,25-,28-,29-,30-/m0/s1.

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

[(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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 597.67 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-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 11945366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).