6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H65N3O8 — CID 59000424

IUPAC6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(C)=O
InChIInChI=1S/C42H65N3O8/c1-29(22-16-13-14-21-27-45(7)42(43)44)23-17-15-18-24-30(2)28-33(5)38(52-41-37(49)35(47)36(48)39(53-41)40(50)51)32(4)26-20-12-10-8-9-11-19-25-31(3)34(6)46/h8-13,16-17,19-20,23,25-26,28-30,32,35-39,41,47-49H,14-15,18,21-22,24,27H2,1-7H3,(H3,43,44)(H,50,51)/b9-8+,12-10+,16-13+,19-11+,23-17+,26-20+,31-25+,33-28+
InChIKeyBEZJQGHWDFCOFJ-PJYQKIBESA-N
MW740.00 g/mol
LogP6.16
Rot. Bonds23

About 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59000424) has the molecular formula C42H65N3O8 and a molecular weight of 740.00 g/mol. Its IUPAC name is 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID59000424
Molecular FormulaC42H65N3O8
Molecular Weight740.00 g/mol
Exact Mass739.48
IUPAC Name6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(C)=O
InChIInChI=1S/C42H65N3O8/c1-29(22-16-13-14-21-27-45(7)42(43)44)23-17-15-18-24-30(2)28-33(5)38(52-41-37(49)35(47)36(48)39(53-41)40(50)51)32(4)26-20-12-10-8-9-11-19-25-31(3)34(6)46/h8-13,16-17,19-20,23,25-26,28-30,32,35-39,41,47-49H,14-15,18,21-22,24,27H2,1-7H3,(H3,43,44)(H,50,51)/b9-8+,12-10+,16-13+,19-11+,23-17+,26-20+,31-25+,33-28+
InChIKeyBEZJQGHWDFCOFJ-PJYQKIBESA-N
XLogP6.16
TPSA186.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.00
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59000424) is 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is [H]/N=C(\N)N(C)CCC/C=C/CC(C)/C=C/CCCC(C)/C=C(\C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(C)=O.
What is the InChIKey of 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BEZJQGHWDFCOFJ-PJYQKIBESA-N. The full InChI is InChI=1S/C42H65N3O8/c1-29(22-16-13-14-21-27-45(7)42(43)44)23-17-15-18-24-30(2)28-33(5)38(52-41-37(49)35(47)36(48)39(53-41)40(50)51)32(4)26-20-12-10-8-9-11-19-25-31(3)34(6)46/h8-13,16-17,19-20,23,25-26,28-30,32,35-39,41,47-49H,14-15,18,21-22,24,27H2,1-7H3,(H3,43,44)(H,50,51)/b9-8+,12-10+,16-13+,19-11+,23-17+,26-20+,31-25+,33-28+.
What are the key properties of 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 740.00 g/mol, XLogP of 6.16, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5E,7E,9E,11E,15E,21E,25E)-29-[carbamimidoyl(methyl)amino]-3,13,15,17,23-pentamethyl-2-oxononacosa-3,5,7,9,11,15,21,25-octaen-14-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59000424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).