[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate

C23H33NO2 — CID 168883828

About [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate

[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate (PubChem CID 168883828) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate.

Molecular Properties

• Compound Name: [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
• PubChem CID: 168883828
• Molecular Formula: C23H33NO2
• Molecular Weight: 355.52 g/mol
• Exact Mass: 355.25
• IUPAC Name: [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
• SMILES: C=C1C=C2CCC3C(CCC4(C)C(/C(C)=N/OC=O)CCC34)C2(C)CC1
• InChI: InChI=1S/C23H33NO2/c1-15-9-11-22(3)17(13-15)5-6-18-20-8-7-19(16(2)24-26-14-25)23(20,4)12-10-21(18)22/h13-14,18-21H,1,5-12H2,2-4H3/b24-16+
• InChIKey: YOOILXINQBKIHY-LFVJCYFKSA-N
• XLogP: 5.67
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate?

The IUPAC name of [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate (CID 168883828) is [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate.

What is the SMILES notation for [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate?

The canonical SMILES for [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate is C=C1C=C2CCC3C(CCC4(C)C(/C(C)=N/OC=O)CCC34)C2(C)CC1.

What is the InChIKey of [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate?

The InChIKey is YOOILXINQBKIHY-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H33NO2/c1-15-9-11-22(3)17(13-15)5-6-18-20-8-7-19(16(2)24-26-14-25)23(20,4)12-10-21(18)22/h13-14,18-21H,1,5-12H2,2-4H3/b24-16+.

What are the key properties of [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate?

[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate has a molecular weight of 355.52 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate is sourced from PubChem (CID 168883828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).