5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid

C38H37NO11 — CID 159467341

About 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid

5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid (PubChem CID 159467341) has the molecular formula C38H37NO11 and a molecular weight of 683.71 g/mol. Its IUPAC name is 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid
• PubChem CID: 159467341
• Molecular Formula: C38H37NO11
• Molecular Weight: 683.71 g/mol
• Exact Mass: 683.24
• IUPAC Name: 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCCC(=O)O)c(CCCCC(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C38H37NO11/c1-16-11-21-20(7-4-5-8-24(45)46)36(39-10-6-9-25(47)48)30-22(43)12-18(14-40)27-28-19(15-41)13-23(44)31-33(28)34(29(21)32(27)30)35(26(16)17(2)42)38(50-3)37(31)49/h11-13,26,39-41,49H,4-10,14-15H2,1-3H3,(H,45,46)(H,47,48)
• InChIKey: PVFRQAVZJFJSOM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 207.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid?

The IUPAC name of 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid (CID 159467341) is 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid.

What is the SMILES notation for 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid?

The canonical SMILES for 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCCC(=O)O)c(CCCCC(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid?

The InChIKey is PVFRQAVZJFJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO11/c1-16-11-21-20(7-4-5-8-24(45)46)36(39-10-6-9-25(47)48)30-22(43)12-18(14-40)27-28-19(15-41)13-23(44)31-33(28)34(29(21)32(27)30)35(26(16)17(2)42)38(50-3)37(31)49/h11-13,26,39-41,49H,4-10,14-15H2,1-3H3,(H,45,46)(H,47,48).

What are the key properties of 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid?

5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid has a molecular weight of 683.71 g/mol, XLogP of 4.76, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[14-acetyl-9-(3-carboxypropylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]pentanoic acid is sourced from PubChem (CID 159467341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).