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

C39H41NO11 — CID 162036646

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

5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid (PubChem CID 162036646) has the molecular formula C39H41NO11 and a molecular weight of 699.75 g/mol. Its IUPAC name is 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid
• PubChem CID: 162036646
• Molecular Formula: C39H41NO11
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.27
• IUPAC Name: 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCCOCCCO)c5c(=O)c(CCCCC(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C39H41NO11/c1-18-13-23-22(7-4-5-8-26(46)47)37(48)31-24(40-9-12-51-11-6-10-41)14-20(16-42)28-29-21(17-43)15-25(45)32-34(29)35(30(23)33(28)31)36(27(18)19(2)44)39(50-3)38(32)49/h13-15,27,40-43,49H,4-12,16-17H2,1-3H3,(H,46,47)
• InChIKey: PSVSALJDNLSNAF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 199.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid (CID 162036646) is 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid.

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

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

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

The InChIKey is PSVSALJDNLSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO11/c1-18-13-23-22(7-4-5-8-26(46)47)37(48)31-24(40-9-12-51-11-6-10-41)14-20(16-42)28-29-21(17-43)15-25(45)32-34(29)35(30(23)33(28)31)36(27(18)19(2)44)39(50-3)38(32)49/h13-15,27,40-43,49H,4-12,16-17H2,1-3H3,(H,46,47).

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

5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid has a molecular weight of 699.75 g/mol, XLogP of 4.29, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-7-[2-(3-hydroxypropoxy)ethylamino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]pentanoic acid is sourced from PubChem (CID 162036646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).