1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate

C34H44N2O9 — CID 59801755

About 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate

1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate (PubChem CID 59801755) has the molecular formula C34H44N2O9 and a molecular weight of 624.73 g/mol. Its IUPAC name is 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate.

Molecular Properties

• Compound Name: 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate
• PubChem CID: 59801755
• Molecular Formula: C34H44N2O9
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.30
• IUPAC Name: 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate
• SMILES: COc1ccc2c(c1)CCC1C2CCC2(C)C(OC(=O)CCC(O)C(O)CCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CCC12
• InChI: InChI=1S/C34H44N2O9/c1-34-16-15-21-20-6-4-19(43-2)17-18(20)3-5-22(21)23(34)7-12-28(34)45-30(40)14-10-26(38)25(37)9-13-29(39)44-27-11-8-24(35)32(41)31(27)33(36)42/h4,6,8,11,17,21-23,25-26,28,37-38,41H,3,5,7,9-10,12-16,35H2,1-2H3,(H2,36,42)
• InChIKey: QCMSIWNWNCVGHA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 191.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate?

The IUPAC name of 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate (CID 59801755) is 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate.

What is the SMILES notation for 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate?

The canonical SMILES for 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate is COc1ccc2c(c1)CCC1C2CCC2(C)C(OC(=O)CCC(O)C(O)CCC(=O)Oc3ccc(N)c(O)c3C(N)=O)CCC12.

What is the InChIKey of 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate?

The InChIKey is QCMSIWNWNCVGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O9/c1-34-16-15-21-20-6-4-19(43-2)17-18(20)3-5-22(21)23(34)7-12-28(34)45-30(40)14-10-26(38)25(37)9-13-29(39)44-27-11-8-24(35)32(41)31(27)33(36)42/h4,6,8,11,17,21-23,25-26,28,37-38,41H,3,5,7,9-10,12-16,35H2,1-2H3,(H2,36,42).

What are the key properties of 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate?

1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate has a molecular weight of 624.73 g/mol, XLogP of 3.74, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate is sourced from PubChem (CID 59801755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).