decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate

C41H76N2O4 — CID 169258810

About decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate

decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate (PubChem CID 169258810) has the molecular formula C41H76N2O4 and a molecular weight of 661.07 g/mol. Its IUPAC name is decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate
• PubChem CID: 169258810
• Molecular Formula: C41H76N2O4
• Molecular Weight: 661.07 g/mol
• Exact Mass: 660.58
• IUPAC Name: decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate
• SMILES: CCCCCCCCCCN.COC(=O)C(NC(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@]12C)C(C)C
• InChI: InChI=1S/C31H53NO4.C10H23N/c1-18(2)28(29(35)36-7)32-26(34)11-8-20(4)22-9-10-23-27-24(13-15-31(22,23)6)30(5)14-12-19(3)16-21(30)17-25(27)33;1-2-3-4-5-6-7-8-9-10-11/h18-25,27-28,33H,8-17H2,1-7H3,(H,32,34);2-11H2,1H3/t19-,20?,21-,22?,23?,24?,25?,27?,28?,30-,31+;/m0./s1
• InChIKey: NODWVQXOYBENOD-LQAKZMCQSA-N
• XLogP: 9.07
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.07
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate?

The IUPAC name of decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate (CID 169258810) is decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate.

What is the SMILES notation for decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate?

The canonical SMILES for decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate is CCCCCCCCCCN.COC(=O)C(NC(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@]12C)C(C)C.

What is the InChIKey of decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate?

The InChIKey is NODWVQXOYBENOD-LQAKZMCQSA-N. The full InChI is InChI=1S/C31H53NO4.C10H23N/c1-18(2)28(29(35)36-7)32-26(34)11-8-20(4)22-9-10-23-27-24(13-15-31(22,23)6)30(5)14-12-19(3)16-21(30)17-25(27)33;1-2-3-4-5-6-7-8-9-10-11/h18-25,27-28,33H,8-17H2,1-7H3,(H,32,34);2-11H2,1H3/t19-,20?,21-,22?,23?,24?,25?,27?,28?,30-,31+;/m0./s1.

What are the key properties of decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate?

decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate has a molecular weight of 661.07 g/mol, XLogP of 9.07, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for decan-1-amine;methyl 2-[4-[(3S,5S,7R,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 169258810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).