(8S,9S,10R,13S,14S,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-ol

C28H37N5O7 — CID 22303571

About (8S,9S,10R,13S,14S,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-ol

(8S,9S,10R,13S,14S,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-ol (PubChem CID 22303571) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,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-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,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-ol
• PubChem CID: 22303571
• Molecular Formula: C28H37N5O7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: (8S,9S,10R,13S,14S,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-ol
• SMILES: C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C(C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H37N5O7/c1-16(29-30-24-7-5-19(32(37)38)14-25(24)33(39)40)26-17(15-31(35)36)12-23-21-6-4-18-13-20(34)8-10-27(18,2)22(21)9-11-28(23,26)3/h4-5,7,14,17,20-23,26,30,34H,6,8-13,15H2,1-3H3/b29-16+/t17?,20?,21-,22+,23+,26+,27+,28+/m1/s1
• InChIKey: SXJXXDFKTCCRQQ-ORUZSJOFSA-N
• XLogP: 5.73
• TPSA: 174.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (8S,9S,10R,13S,14S,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-ol?

The IUPAC name of (8S,9S,10R,13S,14S,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-ol (CID 22303571) is (8S,9S,10R,13S,14S,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-ol.

What is the SMILES notation for (8S,9S,10R,13S,14S,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-ol?

The canonical SMILES for (8S,9S,10R,13S,14S,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-ol is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C(C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,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-ol?

The InChIKey is SXJXXDFKTCCRQQ-ORUZSJOFSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-16(29-30-24-7-5-19(32(37)38)14-25(24)33(39)40)26-17(15-31(35)36)12-23-21-6-4-18-13-20(34)8-10-27(18,2)22(21)9-11-28(23,26)3/h4-5,7,14,17,20-23,26,30,34H,6,8-13,15H2,1-3H3/b29-16+/t17?,20?,21-,22+,23+,26+,27+,28+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,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-ol?

(8S,9S,10R,13S,14S,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-ol has a molecular weight of 555.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,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-ol is sourced from PubChem (CID 22303571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).