[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate

C44H47Cl2NO13 — CID 43915143

About [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate (PubChem CID 43915143) has the molecular formula C44H47Cl2NO13 and a molecular weight of 868.76 g/mol. Its IUPAC name is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate
• PubChem CID: 43915143
• Molecular Formula: C44H47Cl2NO13
• Molecular Weight: 868.76 g/mol
• Exact Mass: 867.24
• IUPAC Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate
• SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C=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/C44H47Cl2NO13/c1-19-11-10-12-20(2)42(54)47-29-18-30(49)32-33(37(29)52)39(59-43(55)27-14-13-26(45)17-28(27)46)24(6)40-34(32)41(53)44(8,60-40)57-16-15-31(56-9)21(3)38(58-25(7)48)23(5)36(51)22(4)35(19)50/h10-19,21-23,31,35-36,38,50-51H,1-9H3,(H,47,54)/b11-10-,16-15-,20-12-/t19-,21+,22+,23-,31-,35-,36-,38+,44-/m0/s1
• InChIKey: AKNNGEYQDAFAKK-VZOBQYRISA-N
• XLogP: 6.45
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The IUPAC name of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate (CID 43915143) is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate.

What is the SMILES notation for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The canonical SMILES for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate is CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C=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,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The InChIKey is AKNNGEYQDAFAKK-VZOBQYRISA-N. The full InChI is InChI=1S/C44H47Cl2NO13/c1-19-11-10-12-20(2)42(54)47-29-18-30(49)32-33(37(29)52)39(59-43(55)27-14-13-26(45)17-28(27)46)24(6)40-34(32)41(53)44(8,60-40)57-16-15-31(56-9)21(3)38(58-25(7)48)23(5)36(51)22(4)35(19)50/h10-19,21-23,31,35-36,38,50-51H,1-9H3,(H,47,54)/b11-10-,16-15-,20-12-/t19-,21+,22+,23-,31-,35-,36-,38+,44-/m0/s1.

What are the key properties of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 868.76 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 43915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).