7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid

C40H43NO10 — CID 157428469

About 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid

7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid (PubChem CID 157428469) has the molecular formula C40H43NO10 and a molecular weight of 697.78 g/mol. Its IUPAC name is 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid
• PubChem CID: 157428469
• Molecular Formula: C40H43NO10
• Molecular Weight: 697.78 g/mol
• Exact Mass: 697.29
• IUPAC Name: 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid
• SMILES: COc1c2c3c4c(c(CCCCCCC(=O)O)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCCCCOC=O)c(c1=O)c63)c54)C=C(C)C2
• InChI: InChI=1S/C40H43NO10/c1-21-14-25-24(10-6-3-4-7-11-29(46)47)38(48)35-28(45)17-23(19-43)31-30-22(18-42)16-27(41-12-8-5-9-13-51-20-44)34-36(30)33(32(25)37(31)35)26(15-21)40(50-2)39(34)49/h14,16-17,20,41-43,48H,3-13,15,18-19H2,1-2H3,(H,46,47)
• InChIKey: YETXTXMIWYGEDA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid?

The IUPAC name of 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid (CID 157428469) is 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid.

What is the SMILES notation for 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid?

The canonical SMILES for 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid is COc1c2c3c4c(c(CCCCCCC(=O)O)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCCCCOC=O)c(c1=O)c63)c54)C=C(C)C2.

What is the InChIKey of 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid?

The InChIKey is YETXTXMIWYGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO10/c1-21-14-25-24(10-6-3-4-7-11-29(46)47)38(48)35-28(45)17-23(19-43)31-30-22(18-42)16-27(41-12-8-5-9-13-51-20-44)34-36(30)33(32(25)37(31)35)26(15-21)40(50-2)39(34)49/h14,16-17,20,41-43,48H,3-13,15,18-19H2,1-2H3,(H,46,47).

What are the key properties of 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid?

7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid has a molecular weight of 697.78 g/mol, XLogP of 5.89, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[19-(5-formyloxypentylamino)-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,17-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaenyl]heptanoic acid is sourced from PubChem (CID 157428469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).