ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate

C28H42N2O3 — CID 4203116

About ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate

ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate (PubChem CID 4203116) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate
• PubChem CID: 4203116
• Molecular Formula: C28H42N2O3
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.32
• IUPAC Name: ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate
• SMILES: CCOC(=O)NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1
• InChI: InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32)
• InChIKey: ZGBFIPQSPKDRKC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate?

The IUPAC name of ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate (CID 4203116) is ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate.

What is the SMILES notation for ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate?

The canonical SMILES for ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate is CCOC(=O)NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1.

What is the InChIKey of ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate?

The InChIKey is ZGBFIPQSPKDRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32).

What are the key properties of ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate?

ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate has a molecular weight of 454.66 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate is sourced from PubChem (CID 4203116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).