[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C46H55NO12 — CID 44660459

About [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 44660459) has the molecular formula C46H55NO12 and a molecular weight of 813.94 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 44660459
• Molecular Formula: C46H55NO12
• Molecular Weight: 813.94 g/mol
• Exact Mass: 813.37
• IUPAC Name: [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C46H55NO12/c1-21-17-22(2)19-30(18-21)20-31-36-41(53)34-33(40(31)52)35-43(28(8)39(34)51)59-46(10,44(35)54)57-16-15-32(56-11)25(5)42(58-29(9)48)27(7)38(50)26(6)37(49)23(3)13-12-14-24(4)45(55)47-36/h12-19,23,25-27,32,37-38,42,49-51H,20H2,1-11H3,(H,47,55)/b13-12+,16-15+,24-14-/t23-,25+,26+,27-,32-,37-,38-,42+,46-/m0/s1
• InChIKey: VSXAFEPYVMYOJE-LASYNVCASA-N
• XLogP: 5.86
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 44660459) is [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is VSXAFEPYVMYOJE-LASYNVCASA-N. The full InChI is InChI=1S/C46H55NO12/c1-21-17-22(2)19-30(18-21)20-31-36-41(53)34-33(40(31)52)35-43(28(8)39(34)51)59-46(10,44(35)54)57-16-15-32(56-11)25(5)42(58-29(9)48)27(7)38(50)26(6)37(49)23(3)13-12-14-24(4)45(55)47-36/h12-19,23,25-27,32,37-38,42,49-51H,20H2,1-11H3,(H,47,55)/b13-12+,16-15+,24-14-/t23-,25+,26+,27-,32-,37-,38-,42+,46-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 813.94 g/mol, XLogP of 5.86, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,5-dimethylphenyl)methyl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 44660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).