methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate

C59H79F3N8O12 — CID 168950128

About methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate

methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate (PubChem CID 168950128) has the molecular formula C59H79F3N8O12 and a molecular weight of 1149.32 g/mol. Its IUPAC name is methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 168950128
• Molecular Formula: C59H79F3N8O12
• Molecular Weight: 1149.32 g/mol
• Exact Mass: 1148.58
• IUPAC Name: methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)C(OC(=O)CC(=O)N2CCC(N(N)c3ccc(C(F)(F)F)cc3N)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.CO
• InChI: InChI=1S/C58H75F3N8O11.CH4O/c1-29(2)28-67-23-19-57(20-24-67)65-45-42-43-50(74)35(8)53-44(42)54(76)56(9,80-53)78-25-11-14-31(4)52(34(7)49(73)33(6)48(72)30(3)12-10-13-32(5)55(77)64-47(51(43)75)46(45)66-57)79-41(71)27-40(70)68-21-17-37(18-22-68)69(63)39-16-15-36(26-38(39)62)58(59,60)61;1-2/h10-13,15-16,25-26,29-31,33-34,37,48-49,52,72-75H,14,17-24,27-28,62-63H2,1-9H3,(H,64,77);2H,1H3/b12-10+,25-11+,32-13-;/t30-,31+,33+,34+,48-,49?,52?,56?;/m0./s1
• InChIKey: QZTQGAURWRKUDR-IQCFTNPTSA-N
• XLogP: 6.08
• TPSA: 295.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.32
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate (CID 168950128) is methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)C(OC(=O)CC(=O)N2CCC(N(N)c3ccc(C(F)(F)F)cc3N)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.CO.

What is the InChIKey of methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate?

The InChIKey is QZTQGAURWRKUDR-IQCFTNPTSA-N. The full InChI is InChI=1S/C58H75F3N8O11.CH4O/c1-29(2)28-67-23-19-57(20-24-67)65-45-42-43-50(74)35(8)53-44(42)54(76)56(9,80-53)78-25-11-14-31(4)52(34(7)49(73)33(6)48(72)30(3)12-10-13-32(5)55(77)64-47(51(43)75)46(45)66-57)79-41(71)27-40(70)68-21-17-37(18-22-68)69(63)39-16-15-36(26-38(39)62)58(59,60)61;1-2/h10-13,15-16,25-26,29-31,33-34,37,48-49,52,72-75H,14,17-24,27-28,62-63H2,1-9H3,(H,64,77);2H,1H3/b12-10+,25-11+,32-13-;/t30-,31+,33+,34+,48-,49?,52?,56?;/m0./s1.

What are the key properties of methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate?

methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 1149.32 g/mol, XLogP of 6.08, 7 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;[(9E,12R,14R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-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-[N,2-diamino-4-(trifluoromethyl)anilino]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 168950128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).