[(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate

C53H75N7O10 — CID 171488895

About [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate

[(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate (PubChem CID 171488895) has the molecular formula C53H75N7O10 and a molecular weight of 970.22 g/mol. Its IUPAC name is [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate.

Molecular Properties

• Compound Name: [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate
• PubChem CID: 171488895
• Molecular Formula: C53H75N7O10
• Molecular Weight: 970.22 g/mol
• Exact Mass: 969.56
• IUPAC Name: [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate
• SMILES: CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CN(N)/C=C(\N)C2CCCCC2)C1
• InChI: InChI=1S/C53H75N7O10/c1-29(2)26-59-21-19-53(20-22-59)57-43-40-41-47(63)34(7)49-42(40)50(65)52(8,70-49)68-23-18-36(67-9)25-38(69-39(61)28-60(55)27-37(54)35-16-11-10-12-17-35)33(6)46(62)32(5)24-30(3)14-13-15-31(4)51(66)56-45(48(41)64)44(43)58-53/h13-15,18,23,27,29-30,32-33,35-36,38,46,62-64H,10-12,16-17,19-22,24-26,28,54-55H2,1-9H3,(H,56,66)/b14-13+,23-18+,31-15-,37-27-/t30?,32-,33+,36+,38?,46-,52?/m1/s1
• InChIKey: SIZYLTIPKBUUMK-YPHYCDMBSA-N
• XLogP: 6.07
• TPSA: 244.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.22
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate?

The IUPAC name of [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate (CID 171488895) is [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate.

What is the SMILES notation for [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate?

The canonical SMILES for [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate is CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CN(N)/C=C(\N)C2CCCCC2)C1.

What is the InChIKey of [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate?

The InChIKey is SIZYLTIPKBUUMK-YPHYCDMBSA-N. The full InChI is InChI=1S/C53H75N7O10/c1-29(2)26-59-21-19-53(20-22-59)57-43-40-41-47(63)34(7)49-42(40)50(65)52(8,70-49)68-23-18-36(67-9)25-38(69-39(61)28-60(55)27-37(54)35-16-11-10-12-17-35)33(6)46(62)32(5)24-30(3)14-13-15-31(4)51(66)56-45(48(41)64)44(43)58-53/h13-15,18,23,27,29-30,32-33,35-36,38,46,62-64H,10-12,16-17,19-22,24-26,28,54-55H2,1-9H3,(H,56,66)/b14-13+,23-18+,31-15-,37-27-/t30?,32-,33+,36+,38?,46-,52?/m1/s1.

What are the key properties of [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate?

[(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate has a molecular weight of 970.22 g/mol, XLogP of 6.07, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-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] 2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]acetate is sourced from PubChem (CID 171488895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).