3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid

C32H27NO10 — CID 158565494

About 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid

3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid (PubChem CID 158565494) has the molecular formula C32H27NO10 and a molecular weight of 585.57 g/mol. Its IUPAC name is 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid
• PubChem CID: 158565494
• Molecular Formula: C32H27NO10
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.16
• IUPAC Name: 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCOC=O)c5c(=O)c(CCC(=O)O)c6c(c(c1CC(C)=C6)c23)c54
• InChI: InChI=1S/C32H27NO10/c1-13-5-17-16(3-4-21(38)39)30(40)26-19(33-11-43-12-36)7-14(9-34)22-23-15(10-35)8-20(37)27-29(23)25(24(17)28(22)26)18(6-13)32(42-2)31(27)41/h5,7-8,12,33-35,41H,3-4,6,9-11H2,1-2H3,(H,38,39)
• InChIKey: ULESCAPTMHGHFQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	3.11
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': '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 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid?

The IUPAC name of 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid (CID 158565494) is 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid.

What is the SMILES notation for 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid?

The canonical SMILES for 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCOC=O)c5c(=O)c(CCC(=O)O)c6c(c(c1CC(C)=C6)c23)c54.

What is the InChIKey of 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid?

The InChIKey is ULESCAPTMHGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO10/c1-13-5-17-16(3-4-21(38)39)30(40)26-19(33-11-43-12-36)7-14(9-34)22-23-15(10-35)8-20(37)27-29(23)25(24(17)28(22)26)18(6-13)32(42-2)31(27)41/h5,7-8,12,33-35,41H,3-4,6,9-11H2,1-2H3,(H,38,39).

What are the key properties of 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid?

3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid has a molecular weight of 585.57 g/mol, XLogP of 3.11, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(formyloxymethylamino)-17-hydroxy-5,21-bis(hydroxymethyl)-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]propanoic acid is sourced from PubChem (CID 158565494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).