decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C37H65NO4 — CID 155176773

About decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 155176773) has the molecular formula C37H65NO4 and a molecular weight of 587.93 g/mol. Its IUPAC name is decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 155176773
• Molecular Formula: C37H65NO4
• Molecular Weight: 587.93 g/mol
• Exact Mass: 587.49
• IUPAC Name: decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCCCCCCCCCOC(=O)CC[C@@H](C)C1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3OC(=O)CCN
• InChI: InChI=1S/C37H65NO4/c1-5-6-7-8-9-10-11-14-25-41-33(39)19-16-27(2)29-17-18-30-35-31(20-23-37(29,30)4)36(3)22-13-12-15-28(36)26-32(35)42-34(40)21-24-38/h27-32,35H,5-26,38H2,1-4H3/t27-,28+,29?,30?,31?,32-,35+,36+,37-/m1/s1
• InChIKey: APTCHFFYLPXSOX-XMJMURKNSA-N
• XLogP: 9.01
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
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 decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 155176773) is decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCCCCCCCCCOC(=O)CC[C@@H](C)C1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3OC(=O)CCN.

What is the InChIKey of decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is APTCHFFYLPXSOX-XMJMURKNSA-N. The full InChI is InChI=1S/C37H65NO4/c1-5-6-7-8-9-10-11-14-25-41-33(39)19-16-27(2)29-17-18-30-35-31(20-23-37(29,30)4)36(3)22-13-12-15-28(36)26-32(35)42-34(40)21-24-38/h27-32,35H,5-26,38H2,1-4H3/t27-,28+,29?,30?,31?,32-,35+,36+,37-/m1/s1.

What are the key properties of decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 587.93 g/mol, XLogP of 9.01, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for decyl (4R)-4-[(5S,7R,8R,10S,13R)-7-(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 155176773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).