[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate

C45H59N5O11 — CID 136999252

About [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate

[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate (PubChem CID 136999252) has the molecular formula C45H59N5O11 and a molecular weight of 845.99 g/mol. Its IUPAC name is [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate.

Molecular Properties

• Compound Name: [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
• PubChem CID: 136999252
• Molecular Formula: C45H59N5O11
• Molecular Weight: 845.99 g/mol
• Exact Mass: 845.42
• IUPAC Name: [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
• SMILES: [H]/N=C1\c2c3c(C)c(O)c4c(O)c(c5c(c24)=NC2(CCN(C(=O)CC)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC1(C)O3
• InChI: InChI=1S/C45H59N5O11/c1-11-29(52)50-18-16-45(17-19-50)48-33-30-31-38(55)26(7)41-32(30)42(46)44(9,61-41)59-20-15-28(58-10)23(4)40(60-27(8)51)25(6)37(54)24(5)36(53)21(2)13-12-14-22(3)43(57)47-35(39(31)56)34(33)49-45/h12-15,20-21,23-25,28,36-37,40,46,53-56H,11,16-19H2,1-10H3,(H,47,57)/b13-12+,20-15+,22-14-,46-42+
• InChIKey: MMUVZTVMEWQLMS-QEBZQVCYSA-N
• XLogP: 4.22
• TPSA: 232.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The IUPAC name of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate (CID 136999252) is [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate.

What is the SMILES notation for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The canonical SMILES for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate is [H]/N=C1\c2c3c(C)c(O)c4c(O)c(c5c(c24)=NC2(CCN(C(=O)CC)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC1(C)O3.

What is the InChIKey of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The InChIKey is MMUVZTVMEWQLMS-QEBZQVCYSA-N. The full InChI is InChI=1S/C45H59N5O11/c1-11-29(52)50-18-16-45(17-19-50)48-33-30-31-38(55)26(7)41-32(30)42(46)44(9,61-41)59-20-15-28(58-10)23(4)40(60-27(8)51)25(6)37(54)24(5)36(53)21(2)13-12-14-22(3)43(57)47-35(39(31)56)34(33)49-45/h12-15,20-21,23-25,28,36-37,40,46,53-56H,11,16-19H2,1-10H3,(H,47,57)/b13-12+,20-15+,22-14-,46-42+.

What are the key properties of [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

[(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate has a molecular weight of 845.99 g/mol, XLogP of 4.22, 3 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21Z)-2,15,17,32-tetrahydroxy-6-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23-oxo-1'-propanoylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate is sourced from PubChem (CID 136999252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).