[(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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

C46H60N4O11 — CID 138394031

About [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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

[(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 138394031) has the molecular formula C46H60N4O11 and a molecular weight of 845.00 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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: [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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: 138394031
• Molecular Formula: C46H60N4O11
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.43
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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: C=C1/C=C/C=C(/C)C(=O)Nc2c(O)c3c(O)c(C)c4c(c3c3c2=NC2(CCN(CC(C)C)CC2)N=3)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)O4
• InChI: InChI=1S/C46H60N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22,25-27,30,37-38,41,52-55H,3,16-19,21H2,1-2,4-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t25-,26-,27-,30+,37+,38-,41-,45+/m1/s1
• InChIKey: ZSCGLWDRPXJXJF-BJGNELAZSA-N
• XLogP: 4.67
• TPSA: 209.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.00
LogP ≤ 5	4.67
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,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 138394031) is [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 C=C1/C=C/C=C(/C)C(=O)Nc2c(O)c3c(O)c(C)c4c(c3c3c2=NC2(CCN(CC(C)C)CC2)N=3)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)O4.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 ZSCGLWDRPXJXJF-BJGNELAZSA-N. The full InChI is InChI=1S/C46H60N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22,25-27,30,37-38,41,52-55H,3,16-19,21H2,1-2,4-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t25-,26-,27-,30+,37+,38-,41-,45+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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?

[(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 845.00 g/mol, XLogP of 4.67, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-1'-(2-methylpropyl)-6,23-dioxospiro[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 138394031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).