[(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate

C47H64N4O11 — CID 135795244

About [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate

[(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate (PubChem CID 135795244) has the molecular formula C47H64N4O11 and a molecular weight of 861.05 g/mol. Its IUPAC name is [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate
• PubChem CID: 135795244
• Molecular Formula: C47H64N4O11
• Molecular Weight: 861.05 g/mol
• Exact Mass: 860.46
• IUPAC Name: [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate
• SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)CN=5)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)C1C
• InChI: InChI=1S/C47H64N4O11/c1-23(2)21-51-18-16-47(17-19-51)22-48-36-35(50-47)32-33-40(55)29(8)43-34(32)44(57)46(10,62-43)60-20-15-31(59-11)26(5)42(61-30(9)52)28(7)39(54)27(6)38(53)24(3)13-12-14-25(4)45(58)49-37(36)41(33)56/h12-15,20,23-24,26-28,31,38-39,42,53-56H,16-19,21-22H2,1-11H3,(H,49,58)/b13-12-,20-15-,25-14+/t24-,26?,27+,28+,31-,38-,39+,42-,46-/m0/s1
• InChIKey: XPWYTFDFKMABRR-DRFQRZJKSA-N
• XLogP: 4.79
• TPSA: 209.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.05
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate?

The IUPAC name of [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate (CID 135795244) is [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate.

What is the SMILES notation for [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate?

The canonical SMILES for [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate is CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)CN=5)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)C1C.

What is the InChIKey of [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate?

The InChIKey is XPWYTFDFKMABRR-DRFQRZJKSA-N. The full InChI is InChI=1S/C47H64N4O11/c1-23(2)21-51-18-16-47(17-19-51)22-48-36-35(50-47)32-33-40(55)29(8)43-34(32)44(57)46(10,62-43)60-20-15-31(59-11)26(5)42(61-30(9)52)28(7)39(54)27(6)38(53)24(3)13-12-14-25(4)45(58)49-37(36)41(33)56/h12-15,20,23-24,26-28,31,38-39,42,53-56H,16-19,21-22H2,1-11H3,(H,49,58)/b13-12-,20-15-,25-14+/t24-,26?,27+,28+,31-,38-,39+,42-,46-/m0/s1.

What are the key properties of [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate?

[(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate has a molecular weight of 861.05 g/mol, XLogP of 4.79, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9Z,11S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,4'-piperidine]-13-yl] acetate is sourced from PubChem (CID 135795244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).