[13,15,17-trihydroxy-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-methylbenzoate

C50H56N2O12 — CID 4868495

About [13,15,17-trihydroxy-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-methylbenzoate

[13,15,17-trihydroxy-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-methylbenzoate (PubChem CID 4868495) has the molecular formula C50H56N2O12 and a molecular weight of 877.00 g/mol. Its IUPAC name is [13,15,17-trihydroxy-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-methylbenzoate.

Molecular Properties

• Compound Name: [13,15,17-trihydroxy-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-methylbenzoate
• PubChem CID: 4868495
• Molecular Formula: C50H56N2O12
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.38
• IUPAC Name: [13,15,17-trihydroxy-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-methylbenzoate
• SMILES: COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C4=O
• InChI: InChI=1S/C50H56N2O12/c1-24-14-18-32(19-15-24)49(60)63-45-31(8)46-37-35-36(45)44(57)39(38(43(35)56)51-33-20-16-25(2)17-21-33)52-48(59)27(4)13-11-12-26(3)40(53)29(6)42(55)30(7)41(54)28(5)34(61-10)22-23-62-50(9,64-46)47(37)58/h11-23,26,28-30,34,40-42,51,53-55H,1-10H3,(H,52,59)
• InChIKey: HMKFAVZUWUBUOL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 207.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
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 [13,15,17-trihydroxy-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-methylbenzoate?

The IUPAC name of [13,15,17-trihydroxy-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-methylbenzoate (CID 4868495) is [13,15,17-trihydroxy-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-methylbenzoate.

What is the SMILES notation for [13,15,17-trihydroxy-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-methylbenzoate?

The canonical SMILES for [13,15,17-trihydroxy-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-methylbenzoate is COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C)C4=O.

What is the InChIKey of [13,15,17-trihydroxy-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-methylbenzoate?

The InChIKey is HMKFAVZUWUBUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O12/c1-24-14-18-32(19-15-24)49(60)63-45-31(8)46-37-35-36(45)44(57)39(38(43(35)56)51-33-20-16-25(2)17-21-33)52-48(59)27(4)13-11-12-26(3)40(53)29(6)42(55)30(7)41(54)28(5)34(61-10)22-23-62-50(9,64-46)47(37)58/h11-23,26,28-30,34,40-42,51,53-55H,1-10H3,(H,52,59).

What are the key properties of [13,15,17-trihydroxy-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-methylbenzoate?

[13,15,17-trihydroxy-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-methylbenzoate has a molecular weight of 877.00 g/mol, XLogP of 6.63, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [13,15,17-trihydroxy-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-methylbenzoate is sourced from PubChem (CID 4868495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).