[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium

C44H56N5O8+ — CID 157205569

IUPAC[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium
SMILESCOc1c2c3c4c(c(CCCCC(=O)NC[N+](C)(C)C)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCCC(=O)NCCN(C)C)c(c1=O)c63)c54)C=C(C)C2
InChIInChI=1S/C44H55N5O8/c1-24-17-28-27(11-8-9-12-33(54)47-23-49(4,5)6)42(55)39-31(52)20-26(22-51)35-34-25(21-50)19-30(45-14-10-13-32(53)46-15-16-48(2)3)38-40(34)37(36(28)41(35)39)29(18-24)44(57-7)43(38)56/h17,19-20,50-51H,8-16,18,21-23H2,1-7H3,(H3-,45,46,47,52,53,54,55,56)/p+1
InChIKeyORDLUYRBCNABTK-UHFFFAOYSA-O
MW782.96 g/mol
LogP3.92
Rot. Bonds18

About [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium

[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium (PubChem CID 157205569) has the molecular formula C44H56N5O8+ and a molecular weight of 782.96 g/mol. Its IUPAC name is [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium
PubChem CID157205569
Molecular FormulaC44H56N5O8+
Molecular Weight782.96 g/mol
Exact Mass782.41
IUPAC Name[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium
SMILESCOc1c2c3c4c(c(CCCCC(=O)NC[N+](C)(C)C)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCCC(=O)NCCN(C)C)c(c1=O)c63)c54)C=C(C)C2
InChIInChI=1S/C44H55N5O8/c1-24-17-28-27(11-8-9-12-33(54)47-23-49(4,5)6)42(55)39-31(52)20-26(22-51)35-34-25(21-50)19-30(45-14-10-13-32(53)46-15-16-48(2)3)38-40(34)37(36(28)41(35)39)29(18-24)44(57-7)43(38)56/h17,19-20,50-51H,8-16,18,21-23H2,1-7H3,(H3-,45,46,47,52,53,54,55,56)/p+1
InChIKeyORDLUYRBCNABTK-UHFFFAOYSA-O
XLogP3.92
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium?
The IUPAC name of [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium (CID 157205569) is [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium.
What is the SMILES notation for [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium?
The canonical SMILES for [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium is COc1c2c3c4c(c(CCCCC(=O)NC[N+](C)(C)C)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCCC(=O)NCCN(C)C)c(c1=O)c63)c54)C=C(C)C2.
What is the InChIKey of [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium?
The InChIKey is ORDLUYRBCNABTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H55N5O8/c1-24-17-28-27(11-8-9-12-33(54)47-23-49(4,5)6)42(55)39-31(52)20-26(22-51)35-34-25(21-50)19-30(45-14-10-13-32(53)46-15-16-48(2)3)38-40(34)37(36(28)41(35)39)29(18-24)44(57-7)43(38)56/h17,19-20,50-51H,8-16,18,21-23H2,1-7H3,(H3-,45,46,47,52,53,54,55,56)/p+1.
What are the key properties of [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium?
[5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium has a molecular weight of 782.96 g/mol, XLogP of 3.92, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[19-[[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]amino]-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]pentanoylamino]methyl-trimethylazanium is sourced from PubChem (CID 157205569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).