[(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate

C54H60F2N4O11 — CID 135814812

About [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate

[(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate (PubChem CID 135814812) has the molecular formula C54H60F2N4O11 and a molecular weight of 979.09 g/mol. Its IUPAC name is [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate.

Molecular Properties

• Compound Name: [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate
• PubChem CID: 135814812
• Molecular Formula: C54H60F2N4O11
• Molecular Weight: 979.09 g/mol
• Exact Mass: 978.42
• IUPAC Name: [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(C[C@@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)C2)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(C)=O)[C@@H]1C
• InChI: InChI=1S/C54H60F2N4O11/c1-25-11-10-12-26(2)52(67)58-44-43-42(59-54(60-43)23-36(32-13-17-34(55)18-14-32)57-37(24-54)33-15-19-35(56)20-16-33)39-40(48(44)65)47(64)30(6)50-41(39)51(66)53(8,71-50)69-22-21-38(68-9)27(3)49(70-31(7)61)29(5)46(63)28(4)45(25)62/h10-22,25,27-29,36-38,45-46,49,57,59,62-65H,23-24H2,1-9H3/b11-10+,22-21+,26-12-,58-44-/t25-,27+,28+,29-,36-,37+,38-,45-,46-,49+,53-,54?/m0/s1
• InChIKey: RIXKYKCLQZZAAF-NSLNAIKQSA-N
• XLogP: 7.14
• TPSA: 217.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.09
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The IUPAC name of [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate (CID 135814812) is [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate.

What is the SMILES notation for [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The canonical SMILES for [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(C[C@@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)C2)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(C)=O)[C@@H]1C.

What is the InChIKey of [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate?

The InChIKey is RIXKYKCLQZZAAF-NSLNAIKQSA-N. The full InChI is InChI=1S/C54H60F2N4O11/c1-25-11-10-12-26(2)52(67)58-44-43-42(59-54(60-43)23-36(32-13-17-34(55)18-14-32)57-37(24-54)33-15-19-35(56)20-16-33)39-40(48(44)65)47(64)30(6)50-41(39)51(66)53(8,71-50)69-22-21-38(68-9)27(3)49(70-31(7)61)29(5)46(63)28(4)45(25)62/h10-22,25,27-29,36-38,45-46,49,57,59,62-65H,23-24H2,1-9H3/b11-10+,22-21+,26-12-,58-44-/t25-,27+,28+,29-,36-,37+,38-,45-,46-,49+,53-,54?/m0/s1.

What are the key properties of [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate?

[(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate has a molecular weight of 979.09 g/mol, XLogP of 7.14, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2'R,6'S,7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2',6'-bis(4-fluorophenyl)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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] acetate is sourced from PubChem (CID 135814812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).