octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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

C41H73N3O8 — CID 123732481

About octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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

octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 123732481) has the molecular formula C41H73N3O8 and a molecular weight of 736.05 g/mol. Its IUPAC name is octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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: octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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: 123732481
• Molecular Formula: C41H73N3O8
• Molecular Weight: 736.05 g/mol
• Exact Mass: 735.54
• IUPAC Name: octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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: CCCCCCCCOC(=O)CCC(C)C1CCC2C3C(OC(=O)CCN)CC4CC(OC(O)CCN)CCC4(C)C3CC(OC(=O)CCN)C12C
• InChI: InChI=1S/C41H73N3O8/c1-5-6-7-8-9-10-23-49-35(45)14-11-27(2)30-12-13-31-39-32(26-34(41(30,31)4)52-38(48)18-22-44)40(3)19-15-29(50-36(46)16-20-42)24-28(40)25-33(39)51-37(47)17-21-43/h27-34,36,39,46H,5-26,42-44H2,1-4H3
• InChIKey: APZCYPCFUYSJRE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 186.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.05
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 123732481) is octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 CCCCCCCCOC(=O)CCC(C)C1CCC2C3C(OC(=O)CCN)CC4CC(OC(O)CCN)CCC4(C)C3CC(OC(=O)CCN)C12C.

What is the InChIKey of octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 APZCYPCFUYSJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73N3O8/c1-5-6-7-8-9-10-23-49-35(45)14-11-27(2)30-12-13-31-39-32(26-34(41(30,31)4)52-38(48)18-22-44)40(3)19-15-29(50-36(46)16-20-42)24-28(40)25-33(39)51-37(47)17-21-43/h27-34,36,39,46H,5-26,42-44H2,1-4H3.

What are the key properties of octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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?

octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 736.05 g/mol, XLogP of 5.76, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 4-[3-(3-amino-1-hydroxypropoxy)-7,12-bis(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 123732481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).