[(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate

C27H40N2O6 — CID 133269089

About [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate

[(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate (PubChem CID 133269089) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate.

Molecular Properties

• Compound Name: [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate
• PubChem CID: 133269089
• Molecular Formula: C27H40N2O6
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.29
• IUPAC Name: [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate
• SMILES: CCC(=O)O/N=C(\C)C1[C@@H](C[N+](=O)[O-])CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H40N2O6/c1-6-24(31)35-28-16(2)25-18(15-29(32)33)13-23-21-8-7-19-14-20(34-17(3)30)9-11-26(19,4)22(21)10-12-27(23,25)5/h7,18,20-23,25H,6,8-15H2,1-5H3/b28-16+/t18-,20?,21?,22?,23?,25?,26?,27?/m1/s1
• InChIKey: XFJLKJQWWVLROM-GRXNJCCMSA-N
• XLogP: 5.33
• TPSA: 108.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate?

The IUPAC name of [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate (CID 133269089) is [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate.

What is the SMILES notation for [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate?

The canonical SMILES for [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate is CCC(=O)O/N=C(\C)C1[C@@H](C[N+](=O)[O-])CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C.

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

The InChIKey is XFJLKJQWWVLROM-GRXNJCCMSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-6-24(31)35-28-16(2)25-18(15-29(32)33)13-23-21-8-7-19-14-20(34-17(3)30)9-11-26(19,4)22(21)10-12-27(23,25)5/h7,18,20-23,25H,6,8-15H2,1-5H3/b28-16+/t18-,20?,21?,22?,23?,25?,26?,27?/m1/s1.

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

[(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate has a molecular weight of 488.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate is sourced from PubChem (CID 133269089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).