[(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate

C48H56N2O12 — CID 54604033

About [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate

[(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate (PubChem CID 54604033) has the molecular formula C48H56N2O12 and a molecular weight of 852.98 g/mol. Its IUPAC name is [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate
• PubChem CID: 54604033
• Molecular Formula: C48H56N2O12
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.38
• IUPAC Name: [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(C(C)=O)c(C)n(-c6ccccc6)c5c4c3C2=O)NC(=O)C(C)=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C48H56N2O12/c1-22-16-15-17-23(2)47(58)49-38-35-33(29(8)51)28(7)50(31-18-13-12-14-19-31)39(35)34-36(43(38)56)42(55)27(6)45-37(34)46(57)48(10,62-45)60-21-20-32(59-11)24(3)44(61-30(9)52)26(5)41(54)25(4)40(22)53/h12-22,24-26,32,40-41,44,53-56H,1-11H3,(H,49,58)/b16-15-,21-20+,23-17?
• InChIKey: ZDCOWDCWOINBQF-FTESEQGMSA-N
• XLogP: 7.50
• TPSA: 203.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The IUPAC name of [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate (CID 54604033) is [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate.

What is the SMILES notation for [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The canonical SMILES for [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(C(C)=O)c(C)n(-c6ccccc6)c5c4c3C2=O)NC(=O)C(C)=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The InChIKey is ZDCOWDCWOINBQF-FTESEQGMSA-N. The full InChI is InChI=1S/C48H56N2O12/c1-22-16-15-17-23(2)47(58)49-38-35-33(29(8)51)28(7)50(31-18-13-12-14-19-31)39(35)34-36(43(38)56)42(55)27(6)45-37(34)46(57)48(10,62-45)60-21-20-32(59-11)24(3)44(61-30(9)52)26(5)41(54)25(4)40(22)53/h12-22,24-26,32,40-41,44,53-56H,1-11H3,(H,49,58)/b16-15-,21-20+,23-17?.

What are the key properties of [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

[(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate has a molecular weight of 852.98 g/mol, XLogP of 7.50, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-29-phenyl-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate is sourced from PubChem (CID 54604033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).