4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate

C54H73N5O12 — CID 174085672

About 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate

4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate (PubChem CID 174085672) has the molecular formula C54H73N5O12 and a molecular weight of 984.20 g/mol. Its IUPAC name is 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate
• PubChem CID: 174085672
• Molecular Formula: C54H73N5O12
• Molecular Weight: 984.20 g/mol
• Exact Mass: 983.53
• IUPAC Name: 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate
• SMILES: C=C[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)=N\C(=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)CCC(=O)OC2CCN(C)C2)[C@@H]1C
• InChI: InChI=1S/C54H73N5O12/c1-12-35-19-25-68-53(10)51(66)41-39-40(47(64)34(9)50(41)71-53)48(65)44(43-42(39)56-54(57-43)20-23-59(24-21-54)26-28(2)3)55-52(67)30(5)15-13-14-29(4)45(62)32(7)46(63)33(8)49(31(35)6)70-38(61)17-16-37(60)69-36-18-22-58(11)27-36/h12-15,19,25,28-29,31-33,35-36,45-46,49,56,62-65H,1,16-18,20-24,26-27H2,2-11H3/b14-13+,25-19+,30-15-,55-44-/t29-,31+,32+,33+,35-,36?,45-,46+,49+,53-/m0/s1
• InChIKey: JZVRZYNXHSRMLU-VOEKLASTSA-N
• XLogP: 5.54
• TPSA: 229.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.20
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate?

The IUPAC name of 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate (CID 174085672) is 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate.

What is the SMILES notation for 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate?

The canonical SMILES for 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate is C=C[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)=N\C(=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)CCC(=O)OC2CCN(C)C2)[C@@H]1C.

What is the InChIKey of 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate?

The InChIKey is JZVRZYNXHSRMLU-VOEKLASTSA-N. The full InChI is InChI=1S/C54H73N5O12/c1-12-35-19-25-68-53(10)51(66)41-39-40(47(64)34(9)50(41)71-53)48(65)44(43-42(39)56-54(57-43)20-23-59(24-21-54)26-28(2)3)55-52(67)30(5)15-13-14-29(4)45(62)32(7)46(63)33(8)49(31(35)6)70-38(61)17-16-37(60)69-36-18-22-58(11)27-36/h12-15,19,25,28-29,31-33,35-36,45-46,49,56,62-65H,1,16-18,20-24,26-27H2,2-11H3/b14-13+,25-19+,30-15-,55-44-/t29-,31+,32+,33+,35-,36?,45-,46+,49+,53-/m0/s1.

What are the key properties of 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate?

4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate has a molecular weight of 984.20 g/mol, XLogP of 5.54, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-11-ethenyl-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 1-O-(1-methylpyrrolidin-3-yl) butanedioate is sourced from PubChem (CID 174085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).