[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] dipropan-2-yl phosphate

C38H56N3O9P — CID 59801779

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] dipropan-2-yl 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] dipropan-2-yl phosphate (PubChem CID 59801779) has the molecular formula C38H56N3O9P and a molecular weight of 729.85 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] dipropan-2-yl 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] dipropan-2-yl phosphate
• PubChem CID: 59801779
• Molecular Formula: C38H56N3O9P
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.38
• 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] dipropan-2-yl phosphate
• SMILES: COc1ccc(N)c(O)c1C(=O)NCCCNC(=O)CCOC1CCC2C3CCc4cc(OP(=O)(OC(C)C)OC(C)C)ccc4C3CCC12C
• InChI: InChI=1S/C38H56N3O9P/c1-23(2)48-51(45,49-24(3)4)50-26-9-11-27-25(22-26)8-10-29-28(27)16-18-38(5)30(29)12-15-33(38)47-21-17-34(42)40-19-7-20-41-37(44)35-32(46-6)14-13-31(39)36(35)43/h9,11,13-14,22-24,28-30,33,43H,7-8,10,12,15-21,39H2,1-6H3,(H,40,42)(H,41,44)
• InChIKey: YYBWEERQDGZDHD-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 167.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	6.89
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] dipropan-2-yl 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] dipropan-2-yl phosphate (CID 59801779) 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] dipropan-2-yl 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] dipropan-2-yl 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] dipropan-2-yl phosphate is COc1ccc(N)c(O)c1C(=O)NCCCNC(=O)CCOC1CCC2C3CCc4cc(OP(=O)(OC(C)C)OC(C)C)ccc4C3CCC12C.

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] dipropan-2-yl phosphate?

The InChIKey is YYBWEERQDGZDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N3O9P/c1-23(2)48-51(45,49-24(3)4)50-26-9-11-27-25(22-26)8-10-29-28(27)16-18-38(5)30(29)12-15-33(38)47-21-17-34(42)40-19-7-20-41-37(44)35-32(46-6)14-13-31(39)36(35)43/h9,11,13-14,22-24,28-30,33,43H,7-8,10,12,15-21,39H2,1-6H3,(H,40,42)(H,41,44).

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] dipropan-2-yl 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] dipropan-2-yl phosphate has a molecular weight of 729.85 g/mol, XLogP of 6.89, 16 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] dipropan-2-yl phosphate is sourced from PubChem (CID 59801779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).