[(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate

C56H80N6O9 — CID 169238771

About [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate

[(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate (PubChem CID 169238771) has the molecular formula C56H80N6O9 and a molecular weight of 981.29 g/mol. Its IUPAC name is [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate
• PubChem CID: 169238771
• Molecular Formula: C56H80N6O9
• Molecular Weight: 981.29 g/mol
• Exact Mass: 980.60
• IUPAC Name: [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate
• SMILES: C/C1=C/C=C/C(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CN2CCN(CC3CCCCC3)CC2)[C@H](C)C/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C56H80N6O9/c1-33(2)30-60-22-20-56(21-23-60)58-45-42-43-49(65)39(8)52-44(42)53(67)55(9,71-52)69-28-14-17-35(4)51(70-41(63)32-62-26-24-61(25-27-62)31-40-18-11-10-12-19-40)38(7)48(64)37(6)29-34(3)15-13-16-36(5)54(68)57-47(50(43)66)46(45)59-56/h13-16,28,33-35,37-38,40,48,51,64-66H,10-12,17-27,29-32H2,1-9H3,(H,57,68)/b15-13+,28-14+,36-16-/t34?,35-,37-,38-,48-,51?,55?/m1/s1
• InChIKey: BOSRKSHGCNVBIG-SRBQQFSXSA-N
• XLogP: 7.33
• TPSA: 186.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.29
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
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 [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate?

The IUPAC name of [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate (CID 169238771) is [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate.

What is the SMILES notation for [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate?

The canonical SMILES for [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate is C/C1=C/C=C/C(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CN2CCN(CC3CCCCC3)CC2)[C@H](C)C/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O.

What is the InChIKey of [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate?

The InChIKey is BOSRKSHGCNVBIG-SRBQQFSXSA-N. The full InChI is InChI=1S/C56H80N6O9/c1-33(2)30-60-22-20-56(21-23-60)58-45-42-43-49(65)39(8)52-44(42)53(67)55(9,71-52)69-28-14-17-35(4)51(70-41(63)32-62-26-24-61(25-27-62)31-40-18-11-10-12-19-40)38(7)48(64)37(6)29-34(3)15-13-16-36(5)54(68)57-47(50(43)66)46(45)59-56/h13-16,28,33-35,37-38,40,48,51,64-66H,10-12,17-27,29-32H2,1-9H3,(H,57,68)/b15-13+,28-14+,36-16-/t34?,35-,37-,38-,48-,51?,55?/m1/s1.

What are the key properties of [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate?

[(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate has a molecular weight of 981.29 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,12R,14R,15R,16R,19E,21Z)-2,15,32-trihydroxy-3,7,12,14,16,18,22-heptamethyl-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-[4-(cyclohexylmethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 169238771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).