2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate

C28H49N3O2 — CID 175868638

About 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate

2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate (PubChem CID 175868638) has the molecular formula C28H49N3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate.

Molecular Properties

• Compound Name: 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate
• PubChem CID: 175868638
• Molecular Formula: C28H49N3O2
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.38
• IUPAC Name: 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate
• SMILES: CC(C)(N)CCN(CCC(C)(C)N)C(=O)OC1CCC2C(=CCC3C4CCCC4CCC23)C1
• InChI: InChI=1S/C28H49N3O2/c1-27(2,29)14-16-31(17-15-28(3,4)30)26(32)33-21-10-13-23-20(18-21)9-12-24-22-7-5-6-19(22)8-11-25(23)24/h9,19,21-25H,5-8,10-18,29-30H2,1-4H3
• InChIKey: UPFLFIQGWDQGGH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 81.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate?

The IUPAC name of 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate (CID 175868638) is 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate.

What is the SMILES notation for 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate?

The canonical SMILES for 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate is CC(C)(N)CCN(CCC(C)(C)N)C(=O)OC1CCC2C(=CCC3C4CCCC4CCC23)C1.

What is the InChIKey of 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate?

The InChIKey is UPFLFIQGWDQGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2/c1-27(2,29)14-16-31(17-15-28(3,4)30)26(32)33-21-10-13-23-20(18-21)9-12-24-22-7-5-6-19(22)8-11-25(23)24/h9,19,21-25H,5-8,10-18,29-30H2,1-4H3.

What are the key properties of 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate?

2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate has a molecular weight of 459.72 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl N,N-bis(3-amino-3-methylbutyl)carbamate is sourced from PubChem (CID 175868638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).