2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid

C40H37NO15 — CID 162138102

About 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid

2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid (PubChem CID 162138102) has the molecular formula C40H37NO15 and a molecular weight of 771.73 g/mol. Its IUPAC name is 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid
• PubChem CID: 162138102
• Molecular Formula: C40H37NO15
• Molecular Weight: 771.73 g/mol
• Exact Mass: 771.22
• IUPAC Name: 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid
• SMILES: COc1c2c3c4c(c(CC(CCC(=O)O)C(=O)O)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NC(CCOC=O)OC=O)c(c1=O)c63)c54)C=C(C)C2C(C)=O
• InChI: InChI=1S/C40H37NO15/c1-16-8-21-22(9-18(40(52)53)4-5-26(48)49)37(50)32-24(47)11-20(13-43)29-28-19(12-42)10-23(41-25(56-15-45)6-7-55-14-44)31-34(28)35(30(21)33(29)32)36(27(16)17(2)46)39(54-3)38(31)51/h8,10-11,14-15,18,25,27,41-43,50H,4-7,9,12-13H2,1-3H3,(H,48,49)(H,52,53)
• InChIKey: SFDOHUWIVVTNCO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 260.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.73
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid?

The IUPAC name of 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid (CID 162138102) is 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid?

The canonical SMILES for 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid is COc1c2c3c4c(c(CC(CCC(=O)O)C(=O)O)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NC(CCOC=O)OC=O)c(c1=O)c63)c54)C=C(C)C2C(C)=O.

What is the InChIKey of 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid?

The InChIKey is SFDOHUWIVVTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO15/c1-16-8-21-22(9-18(40(52)53)4-5-26(48)49)37(50)32-24(47)11-20(13-43)29-28-19(12-42)10-23(41-25(56-15-45)6-7-55-14-44)31-34(28)35(30(21)33(29)32)36(27(16)17(2)46)39(54-3)38(31)51/h8,10-11,14-15,18,25,27,41-43,50H,4-7,9,12-13H2,1-3H3,(H,48,49)(H,52,53).

What are the key properties of 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid?

2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid has a molecular weight of 771.73 g/mol, XLogP of 3.27, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-acetyl-19-(1,3-diformyloxypropylamino)-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]methyl]pentanedioic acid is sourced from PubChem (CID 162138102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).