[(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate

C60H77N7O13 — CID 168950402

About [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate

[(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate (PubChem CID 168950402) has the molecular formula C60H77N7O13 and a molecular weight of 1104.31 g/mol. Its IUPAC name is [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 168950402
• Molecular Formula: C60H77N7O13
• Molecular Weight: 1104.31 g/mol
• Exact Mass: 1103.56
• IUPAC Name: [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate
• 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@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CC(=O)N2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)[C@@H]1C
• InChI: InChI=1S/C60H77N7O13/c1-30(2)29-65-24-20-60(21-25-65)63-47-44-45-52(72)37(9)55-46(44)56(74)59(10,80-55)78-26-19-41(77-11)34(6)54(36(8)51(71)35(7)50(70)32(4)13-12-14-33(5)57(75)62-49(53(45)73)48(47)64-60)79-43(69)28-42(68)66-22-17-38(18-23-66)67-40-16-15-31(3)27-39(40)61-58(67)76/h12-16,19,26-27,30,32,34-36,38,41,50-51,54,70-73H,17-18,20-25,28-29H2,1-11H3,(H,61,76)(H,62,75)/b13-12+,26-19+,33-14-/t32?,34-,35-,36-,41+,50+,51-,54?,59?/m1/s1
• InChIKey: OHYHDPNPGIGYJI-XWIAZCHSSA-N
• XLogP: 5.93
• TPSA: 267.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.31
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate (CID 168950402) is [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate 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@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C(OC(=O)CC(=O)N2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)[C@@H]1C.

What is the InChIKey of [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate?

The InChIKey is OHYHDPNPGIGYJI-XWIAZCHSSA-N. The full InChI is InChI=1S/C60H77N7O13/c1-30(2)29-65-24-20-60(21-25-65)63-47-44-45-52(72)37(9)55-46(44)56(74)59(10,80-55)78-26-19-41(77-11)34(6)54(36(8)51(71)35(7)50(70)32(4)13-12-14-33(5)57(75)62-49(53(45)73)48(47)64-60)79-43(69)28-42(68)66-22-17-38(18-23-66)67-40-16-15-31(3)27-39(40)61-58(67)76/h12-16,19,26-27,30,32,34-36,38,41,50-51,54,70-73H,17-18,20-25,28-29H2,1-11H3,(H,61,76)(H,62,75)/b13-12+,26-19+,33-14-/t32?,34-,35-,36-,41+,50+,51-,54?,59?/m1/s1.

What are the key properties of [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate?

[(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate has a molecular weight of 1104.31 g/mol, XLogP of 5.93, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11S,12R,14R,15R,16R,17S,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-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 168950402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).