(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) 4-chlorobenzoate

C44H48ClNO13 — CID 3454775

About (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) 4-chlorobenzoate

(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) 4-chlorobenzoate (PubChem CID 3454775) has the molecular formula C44H48ClNO13 and a molecular weight of 834.31 g/mol. Its IUPAC name is (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) 4-chlorobenzoate.

Molecular Properties

• Compound Name: (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) 4-chlorobenzoate
• PubChem CID: 3454775
• Molecular Formula: C44H48ClNO13
• Molecular Weight: 834.31 g/mol
• Exact Mass: 833.28
• IUPAC Name: (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) 4-chlorobenzoate
• SMILES: COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
• InChI: InChI=1S/C44H48ClNO13/c1-20-11-10-12-21(2)42(53)46-29-19-30(48)32-33(37(29)51)39(58-43(54)27-13-15-28(45)16-14-27)25(6)40-34(32)41(52)44(8,59-40)56-18-17-31(55-9)22(3)38(57-26(7)47)24(5)36(50)23(4)35(20)49/h10-20,22-24,31,35-36,38,49-50H,1-9H3,(H,46,53)
• InChIKey: MPOSMQNLNZBUHU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.31
LogP ≤ 5	5.80
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 (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) 4-chlorobenzoate?

The IUPAC name of (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) 4-chlorobenzoate (CID 3454775) is (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) 4-chlorobenzoate.

What is the SMILES notation for (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) 4-chlorobenzoate?

The canonical SMILES for (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) 4-chlorobenzoate is COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O.

What is the InChIKey of (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) 4-chlorobenzoate?

The InChIKey is MPOSMQNLNZBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClNO13/c1-20-11-10-12-21(2)42(53)46-29-19-30(48)32-33(37(29)51)39(58-43(54)27-13-15-28(45)16-14-27)25(6)40-34(32)41(52)44(8,59-40)56-18-17-31(55-9)22(3)38(57-26(7)47)24(5)36(50)23(4)35(20)49/h10-20,22-24,31,35-36,38,49-50H,1-9H3,(H,46,53).

What are the key properties of (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) 4-chlorobenzoate?

(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) 4-chlorobenzoate has a molecular weight of 834.31 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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) 4-chlorobenzoate is sourced from PubChem (CID 3454775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).