[(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate

C64H79N5O12 — CID 176633387

About [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate

[(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate (PubChem CID 176633387) has the molecular formula C64H79N5O12 and a molecular weight of 1110.36 g/mol. Its IUPAC name is [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate
• PubChem CID: 176633387
• Molecular Formula: C64H79N5O12
• Molecular Weight: 1110.36 g/mol
• Exact Mass: 1109.57
• IUPAC Name: [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate
• 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@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCC(c3ccc(-c4ccccc4)cc3)CC2)[C@@H]1C
• InChI: InChI=1S/C64H79N5O12/c1-35(2)34-68-30-26-64(27-31-68)66-52-49-50-57(74)41(8)60-51(49)61(76)63(9,81-60)79-32-25-46(78-10)38(5)59(40(7)56(73)39(6)55(72)36(3)15-14-16-37(4)62(77)65-54(58(50)75)53(52)67-64)80-48(71)33-47(70)69-28-23-45(24-29-69)44-21-19-43(20-22-44)42-17-12-11-13-18-42/h11-22,25,32,35-36,38-40,45-46,55-56,59,72-75H,23-24,26-31,33-34H2,1-10H3,(H,65,77)/b15-14+,32-25+,37-16-/t36-,38+,39+,40+,46-,55-,56+,59+,63?/m0/s1
• InChIKey: KTNLUCULDJJJNR-NWAGTJMVSA-N
• XLogP: 8.19
• TPSA: 229.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.36
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The IUPAC name of [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate (CID 176633387) is [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate.

What is the SMILES notation for [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The canonical SMILES for [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate 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@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCC(c3ccc(-c4ccccc4)cc3)CC2)[C@@H]1C.

What is the InChIKey of [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The InChIKey is KTNLUCULDJJJNR-NWAGTJMVSA-N. The full InChI is InChI=1S/C64H79N5O12/c1-35(2)34-68-30-26-64(27-31-68)66-52-49-50-57(74)41(8)60-51(49)61(76)63(9,81-60)79-32-25-46(78-10)38(5)59(40(7)56(73)39(6)55(72)36(3)15-14-16-37(4)62(77)65-54(58(50)75)53(52)67-64)80-48(71)33-47(70)69-28-23-45(24-29-69)44-21-19-43(20-22-44)42-17-12-11-13-18-42/h11-22,25,32,35-36,38-40,45-46,55-56,59,72-75H,23-24,26-31,33-34H2,1-10H3,(H,65,77)/b15-14+,32-25+,37-16-/t36-,38+,39+,40+,46-,55-,56+,59+,63?/m0/s1.

What are the key properties of [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

[(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate has a molecular weight of 1110.36 g/mol, XLogP of 8.19, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-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] 3-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 176633387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).