3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid

C34H32N2O10 — CID 160816463

About 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid

3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid (PubChem CID 160816463) has the molecular formula C34H32N2O10 and a molecular weight of 628.63 g/mol. Its IUPAC name is 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid
• PubChem CID: 160816463
• Molecular Formula: C34H32N2O10
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.21
• IUPAC Name: 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid
• SMILES: CCNCc1c2c3c4c(c(OC)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NC(CC(=O)O)OC=O)c(c1=O)c63)c54)CC(C)=C2
• InChI: InChI=1S/C34H32N2O10/c1-4-35-10-19-17-5-14(2)6-18-27-26(17)30-24(25-16(12-38)8-21(40)29(31(25)27)33(44)34(18)45-3)15(11-37)7-20(28(30)32(19)43)36-22(46-13-39)9-23(41)42/h5,7-8,13,22,35-38,44H,4,6,9-12H2,1-3H3,(H,41,42)
• InChIKey: NNIJRZYPLDYUAE-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 191.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid?

The IUPAC name of 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid (CID 160816463) is 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid.

What is the SMILES notation for 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid?

The canonical SMILES for 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid is CCNCc1c2c3c4c(c(OC)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NC(CC(=O)O)OC=O)c(c1=O)c63)c54)CC(C)=C2.

What is the InChIKey of 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid?

The InChIKey is NNIJRZYPLDYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O10/c1-4-35-10-19-17-5-14(2)6-18-27-26(17)30-24(25-16(12-38)8-21(40)29(31(25)27)33(44)34(18)45-3)15(11-37)7-20(28(30)32(19)43)36-22(46-13-39)9-23(41)42/h5,7-8,13,22,35-38,44H,4,6,9-12H2,1-3H3,(H,41,42).

What are the key properties of 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid?

3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid has a molecular weight of 628.63 g/mol, XLogP of 3.05, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-(ethylaminomethyl)-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,19-dioxo-7-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]amino]-3-formyloxypropanoic acid is sourced from PubChem (CID 160816463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).