[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate

C52H58N2O14 — CID 133268980

About [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate (PubChem CID 133268980) has the molecular formula C52H58N2O14 and a molecular weight of 935.04 g/mol. Its IUPAC name is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate
• PubChem CID: 133268980
• Molecular Formula: C52H58N2O14
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.39
• IUPAC Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2c(C)c3c4c5c2C(=O)C(=C(Nc2ccc(C)cc2)C5=O)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](C)[C@@H](OC)/C=C\O[C@@](C)(O3)C4=O)cc1
• InChI: InChI=1S/C52H58N2O14/c1-25-15-19-34(20-16-25)53-40-41-45(59)38-37(44(40)58)39-48(31(7)47(38)67-51(62)33-17-21-35(63-10)22-18-33)68-52(9,49(39)60)65-24-23-36(64-11)28(4)46(66-32(8)55)30(6)43(57)29(5)42(56)26(2)13-12-14-27(3)50(61)54-41/h12-24,26,28-30,36,42-43,46,53,56-57H,1-11H3,(H,54,61)/b13-12?,24-23-,27-14-/t26-,28+,29+,30-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: BXWBVXSFPDIRKQ-ZDIABOFJSA-N
• XLogP: 6.90
• TPSA: 222.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate?

The IUPAC name of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate (CID 133268980) is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate.

What is the SMILES notation for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate?

The canonical SMILES for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(C)c3c4c5c2C(=O)C(=C(Nc2ccc(C)cc2)C5=O)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](C)[C@@H](OC)/C=C\O[C@@](C)(O3)C4=O)cc1.

What is the InChIKey of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate?

The InChIKey is BXWBVXSFPDIRKQ-ZDIABOFJSA-N. The full InChI is InChI=1S/C52H58N2O14/c1-25-15-19-34(20-16-25)53-40-41-45(59)38-37(44(40)58)39-48(31(7)47(38)67-51(62)33-17-21-35(63-10)22-18-33)68-52(9,49(39)60)65-24-23-36(64-11)28(4)46(66-32(8)55)30(6)43(57)29(5)42(56)26(2)13-12-14-27(3)50(61)54-41/h12-24,26,28-30,36,42-43,46,53,56-57H,1-11H3,(H,54,61)/b13-12?,24-23-,27-14-/t26-,28+,29+,30-,36-,42-,43-,46+,52-/m0/s1.

What are the key properties of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate?

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate has a molecular weight of 935.04 g/mol, XLogP of 6.90, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylanilino)-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] 4-methoxybenzoate is sourced from PubChem (CID 133268980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).