(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate

C42H62N3O12P — CID 59801780

About (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate

(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate (PubChem CID 59801780) has the molecular formula C42H62N3O12P and a molecular weight of 831.94 g/mol. Its IUPAC name is (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate
• PubChem CID: 59801780
• Molecular Formula: C42H62N3O12P
• Molecular Weight: 831.94 g/mol
• Exact Mass: 831.41
• IUPAC Name: (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate
• SMILES: CCCCOP(=O)(OCCCC)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CCC12
• InChI: InChI=1S/C42H62N3O12P/c1-4-6-20-54-58(50,55-21-7-5-2)57-29-9-11-30-28(26-29)8-10-32-31(30)16-18-42(3)33(32)12-15-36(42)53-22-17-37(46)45-19-23-51-24-25-52-27-38(47)56-35-14-13-34(43)40(48)39(35)41(44)49/h9,11,13-14,26,31-33,36,48H,4-8,10,12,15-25,27,43H2,1-3H3,(H2,44,49)(H,45,46)
• InChIKey: STJPNHJNKBOURH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 217.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.94
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate?

The IUPAC name of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate (CID 59801780) is (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate.

What is the SMILES notation for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate?

The canonical SMILES for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate is CCCCOP(=O)(OCCCC)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCOCCOCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CCC12.

What is the InChIKey of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate?

The InChIKey is STJPNHJNKBOURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N3O12P/c1-4-6-20-54-58(50,55-21-7-5-2)57-29-9-11-30-28(26-29)8-10-32-31(30)16-18-42(3)33(32)12-15-36(42)53-22-17-37(46)45-19-23-51-24-25-52-27-38(47)56-35-14-13-34(43)40(48)39(35)41(44)49/h9,11,13-14,26,31-33,36,48H,4-8,10,12,15-25,27,43H2,1-3H3,(H2,44,49)(H,45,46).

What are the key properties of (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate?

(4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate has a molecular weight of 831.94 g/mol, XLogP of 6.58, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-carbamoyl-3-hydroxyphenyl) 2-[2-[2-[3-[(3-dibutoxyphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 59801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).