[17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate

C40H60N3O9P — CID 59801731

About [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate

[17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate (PubChem CID 59801731) has the molecular formula C40H60N3O9P and a molecular weight of 757.91 g/mol. Its IUPAC name is [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate.

Molecular Properties

• Compound Name: [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate
• PubChem CID: 59801731
• Molecular Formula: C40H60N3O9P
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.41
• IUPAC Name: [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate
• SMILES: CCCCOP(=O)(OCCCC)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCCNC(=O)c3c(OC)ccc(N)c3O)CCC12
• InChI: InChI=1S/C40H60N3O9P/c1-5-7-23-50-53(47,51-24-8-6-2)52-28-11-13-29-27(26-28)10-12-31-30(29)18-20-40(3)32(31)14-17-35(40)49-25-19-36(44)42-21-9-22-43-39(46)37-34(48-4)16-15-33(41)38(37)45/h11,13,15-16,26,30-32,35,45H,5-10,12,14,17-25,41H2,1-4H3,(H,42,44)(H,43,46)
• InChIKey: ROOKGDKUAHLUEH-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 167.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate?

The IUPAC name of [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate (CID 59801731) is [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate.

What is the SMILES notation for [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate?

The canonical SMILES for [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate is CCCCOP(=O)(OCCCC)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCCNC(=O)c3c(OC)ccc(N)c3O)CCC12.

What is the InChIKey of [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate?

The InChIKey is ROOKGDKUAHLUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N3O9P/c1-5-7-23-50-53(47,51-24-8-6-2)52-28-11-13-29-27(26-28)10-12-31-30(29)18-20-40(3)32(31)14-17-35(40)49-25-19-36(44)42-21-9-22-43-39(46)37-34(48-4)16-15-33(41)38(37)45/h11,13,15-16,26,30-32,35,45H,5-10,12,14,17-25,41H2,1-4H3,(H,42,44)(H,43,46).

What are the key properties of [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate?

[17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate has a molecular weight of 757.91 g/mol, XLogP of 7.67, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[3-[3-[(3-amino-2-hydroxy-6-methoxybenzoyl)amino]propylamino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dibutyl phosphate is sourced from PubChem (CID 59801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).