[(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate

C58H76N6O12 — CID 168950172

About [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate

[(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate (PubChem CID 168950172) has the molecular formula C58H76N6O12 and a molecular weight of 1049.28 g/mol. Its IUPAC name is [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate
• PubChem CID: 168950172
• Molecular Formula: C58H76N6O12
• Molecular Weight: 1049.28 g/mol
• Exact Mass: 1048.55
• IUPAC Name: [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate
• SMILES: CO[C@H]1/C=C/O[C@@]2(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(Nc3ccccc3)CC2)[C@@H]1C
• InChI: InChI=1S/C58H76N6O12/c1-31(2)30-63-26-22-58(23-27-63)61-46-43-44-51(69)37(8)54-45(43)55(71)57(9,76-54)74-28-21-40(73-10)34(5)53(75-42(66)29-41(65)64-24-19-39(20-25-64)59-38-17-12-11-13-18-38)36(7)50(68)35(6)49(67)32(3)15-14-16-33(4)56(72)60-48(52(44)70)47(46)62-58/h11-18,21,28,31-32,34-36,39-40,49-50,53,59,67-70H,19-20,22-27,29-30H2,1-10H3,(H,60,72)/b15-14+,28-21+,33-16-/t32-,34+,35+,36+,40-,49-,50+,53+,57-/m0/s1
• InChIKey: IQAMACDJCUAWTA-KIELTOMSSA-N
• XLogP: 6.22
• TPSA: 241.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.28
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate?

The IUPAC name of [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate (CID 168950172) is [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate.

What is the SMILES notation for [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate?

The canonical SMILES for [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate is CO[C@H]1/C=C/O[C@@]2(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(Nc3ccccc3)CC2)[C@@H]1C.

What is the InChIKey of [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate?

The InChIKey is IQAMACDJCUAWTA-KIELTOMSSA-N. The full InChI is InChI=1S/C58H76N6O12/c1-31(2)30-63-26-22-58(23-27-63)61-46-43-44-51(69)37(8)54-45(43)55(71)57(9,76-54)74-28-21-40(73-10)34(5)53(75-42(66)29-41(65)64-24-19-39(20-25-64)59-38-17-12-11-13-18-38)36(7)50(68)35(6)49(67)32(3)15-14-16-33(4)56(72)60-48(52(44)70)47(46)62-58/h11-18,21,28,31-32,34-36,39-40,49-50,53,59,67-70H,19-20,22-27,29-30H2,1-10H3,(H,60,72)/b15-14+,28-21+,33-16-/t32-,34+,35+,36+,40-,49-,50+,53+,57-/m0/s1.

What are the key properties of [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate?

[(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate has a molecular weight of 1049.28 g/mol, XLogP of 6.22, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,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-(4-anilinopiperidin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 168950172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).