3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid

C52H74N4O13 — CID 59000434

IUPAC3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(O)CCC1=O
InChIInChI=1S/C52H74N4O13/c1-33(24-18-15-16-23-31-56(9)52(53)54)25-19-17-20-26-34(2)32-37(5)44(68-51-48(67-40(8)59)46(66-39(7)58)45(65-38(6)57)47(69-51)50(63)64)35(3)27-21-13-11-10-12-14-22-28-36(4)49(62)55-43-41(60)29-30-42(43)61/h10-15,18-19,21-22,25,27-28,32-35,44-48,51,60H,16-17,20,23-24,26,29-31H2,1-9H3,(H3,53,54)(H,55,62)(H,63,64)/b12-10+,13-11+,18-15+,22-14+,25-19+,27-21+,36-28+,37-32+
InChIKeyAZQZWUCNNOCQGH-IPAWWVLBSA-N
MW963.18 g/mol
LogP7.53
Rot. Bonds27

About 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid

3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid (PubChem CID 59000434) has the molecular formula C52H74N4O13 and a molecular weight of 963.18 g/mol. Its IUPAC name is 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid
PubChem CID59000434
Molecular FormulaC52H74N4O13
Molecular Weight963.18 g/mol
Exact Mass962.53
IUPAC Name3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(O)CCC1=O
InChIInChI=1S/C52H74N4O13/c1-33(24-18-15-16-23-31-56(9)52(53)54)25-19-17-20-26-34(2)32-37(5)44(68-51-48(67-40(8)59)46(66-39(7)58)45(65-38(6)57)47(69-51)50(63)64)35(3)27-21-13-11-10-12-14-22-28-36(4)49(62)55-43-41(60)29-30-42(43)61/h10-15,18-19,21-22,25,27-28,32-35,44-48,51,60H,16-17,20,23-24,26,29-31H2,1-9H3,(H3,53,54)(H,55,62)(H,63,64)/b12-10+,13-11+,18-15+,22-14+,25-19+,27-21+,36-28+,37-32+
InChIKeyAZQZWUCNNOCQGH-IPAWWVLBSA-N
XLogP7.53
TPSA254.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.18
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid (CID 59000434) is 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-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(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)/C=C/C=C/C=C/C=C/C=C(\C)C(=O)NC1=C(O)CCC1=O.
What is the InChIKey of 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid?
The InChIKey is AZQZWUCNNOCQGH-IPAWWVLBSA-N. The full InChI is InChI=1S/C52H74N4O13/c1-33(24-18-15-16-23-31-56(9)52(53)54)25-19-17-20-26-34(2)32-37(5)44(68-51-48(67-40(8)59)46(66-39(7)58)45(65-38(6)57)47(69-51)50(63)64)35(3)27-21-13-11-10-12-14-22-28-36(4)49(62)55-43-41(60)29-30-42(43)61/h10-15,18-19,21-22,25,27-28,32-35,44-48,51,60H,16-17,20,23-24,26,29-31H2,1-9H3,(H3,53,54)(H,55,62)(H,63,64)/b12-10+,13-11+,18-15+,22-14+,25-19+,27-21+,36-28+,37-32+.
What are the key properties of 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid?
3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid has a molecular weight of 963.18 g/mol, XLogP of 7.53, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triacetyloxy-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59000434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).