[(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C55H78N6O11 — CID 172877138

About [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate

[(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 172877138) has the molecular formula C55H78N6O11 and a molecular weight of 999.26 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 172877138
• Molecular Formula: C55H78N6O11
• Molecular Weight: 999.26 g/mol
• Exact Mass: 998.57
• IUPAC Name: [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
• 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(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCC3(CCN(C)CC3)CC2)[C@@H]1C
• InChI: InChI=1S/C55H78N6O11/c1-30(2)29-60-24-20-55(21-25-60)57-41-38-39-46(64)36(8)49-40(38)50(66)53(9,72-49)70-28-15-37(69-11)33(5)48(71-52(68)61-26-18-54(19-27-61)16-22-59(10)23-17-54)35(7)45(63)34(6)44(62)31(3)13-12-14-32(4)51(67)56-43(47(39)65)42(41)58-55/h12-15,28,30-31,33-35,37,44-45,48,62-65H,16-27,29H2,1-11H3,(H,56,67)/b13-12+,28-15+,32-14-/t31?,33-,34-,35-,37+,44+,45-,48-,53+/m1/s1
• InChIKey: JVJQKNXVJBXQPO-LTLXNFJDSA-N
• XLogP: 6.13
• TPSA: 215.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.26
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 172877138) is [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate 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(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCC3(CCN(C)CC3)CC2)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is JVJQKNXVJBXQPO-LTLXNFJDSA-N. The full InChI is InChI=1S/C55H78N6O11/c1-30(2)29-60-24-20-55(21-25-60)57-41-38-39-46(64)36(8)49-40(38)50(66)53(9,72-49)70-28-15-37(69-11)33(5)48(71-52(68)61-26-18-54(19-27-61)16-22-59(10)23-17-54)35(7)45(63)34(6)44(62)31(3)13-12-14-32(4)51(67)56-43(47(39)65)42(41)58-55/h12-15,28,30-31,33-35,37,44-45,48,62-65H,16-27,29H2,1-11H3,(H,56,67)/b13-12+,28-15+,32-14-/t31?,33-,34-,35-,37+,44+,45-,48-,53+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate?

[(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 999.26 g/mol, XLogP of 6.13, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,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] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 172877138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).