tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate

C33H55NO3 — CID 123987667

About tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate

tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate (PubChem CID 123987667) has the molecular formula C33H55NO3 and a molecular weight of 513.81 g/mol. Its IUPAC name is tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate
• PubChem CID: 123987667
• Molecular Formula: C33H55NO3
• Molecular Weight: 513.81 g/mol
• Exact Mass: 513.42
• IUPAC Name: tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate
• SMILES: CCC1CCC2(NC(=O)OC(C)(C)C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C33H55NO3/c1-10-21-13-18-33(34-27(36)37-28(2,3)4)20-19-31(8)22(26(21)33)11-12-24-30(7)16-15-25(35)29(5,6)23(30)14-17-32(24,31)9/h21-24,26H,10-20H2,1-9H3,(H,34,36)
• InChIKey: KBXUDQYHXYMIBI-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.81
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate?

The IUPAC name of tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate (CID 123987667) is tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate.

What is the SMILES notation for tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate?

The canonical SMILES for tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate is CCC1CCC2(NC(=O)OC(C)(C)C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate?

The InChIKey is KBXUDQYHXYMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO3/c1-10-21-13-18-33(34-27(36)37-28(2,3)4)20-19-31(8)22(26(21)33)11-12-24-30(7)16-15-25(35)29(5,6)23(30)14-17-32(24,31)9/h21-24,26H,10-20H2,1-9H3,(H,34,36).

What are the key properties of tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate?

tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate has a molecular weight of 513.81 g/mol, XLogP of 8.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate is sourced from PubChem (CID 123987667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).