8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate

C55H68F2N2O8 — CID 174363071

IUPAC8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate
SMILESCC(C)c1oc(=O)oc1COC(=O)N1[C@@]23CC[C@]4(C)[C@H](C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)OC(c7ccccc7)c7ccccc7)CC[C@]6(C)CC[C@]54C)[C@@]2(C)CC[C@H](N2CCC(F)(F)CC2)[C@@]13C
InChIInChI=1S/C55H68F2N2O8/c1-34(2)42-40(65-47(63)67-42)33-64-46(62)59-53(8)41(58-29-27-54(56,57)28-30-58)19-20-52(7)44-39(60)31-37-38-32-49(4,45(61)66-43(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-21-48(38,3)23-24-50(37,5)51(44,6)25-26-55(52,53)59/h9-18,31,34,38,41,43-44H,19-30,32-33H2,1-8H3/t38-,41-,44-,48+,49-,50+,51+,52+,53+,55-,59?/m0/s1
InChIKeyNULVXHCOVHJZMZ-HQLXCAPBSA-N
MW923.15 g/mol
LogP11.58
Rot. Bonds8

About 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate

8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate (PubChem CID 174363071) has the molecular formula C55H68F2N2O8 and a molecular weight of 923.15 g/mol. Its IUPAC name is 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate.

Molecular Properties

Compound Name8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate
PubChem CID174363071
Molecular FormulaC55H68F2N2O8
Molecular Weight923.15 g/mol
Exact Mass922.49
IUPAC Name8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate
SMILESCC(C)c1oc(=O)oc1COC(=O)N1[C@@]23CC[C@]4(C)[C@H](C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)OC(c7ccccc7)c7ccccc7)CC[C@]6(C)CC[C@]54C)[C@@]2(C)CC[C@H](N2CCC(F)(F)CC2)[C@@]13C
InChIInChI=1S/C55H68F2N2O8/c1-34(2)42-40(65-47(63)67-42)33-64-46(62)59-53(8)41(58-29-27-54(56,57)28-30-58)19-20-52(7)44-39(60)31-37-38-32-49(4,45(61)66-43(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-21-48(38,3)23-24-50(37,5)51(44,6)25-26-55(52,53)59/h9-18,31,34,38,41,43-44H,19-30,32-33H2,1-8H3/t38-,41-,44-,48+,49-,50+,51+,52+,53+,55-,59?/m0/s1
InChIKeyNULVXHCOVHJZMZ-HQLXCAPBSA-N
XLogP11.58
TPSA119.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.15
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate?
The IUPAC name of 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate (CID 174363071) is 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate.
What is the SMILES notation for 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate?
The canonical SMILES for 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate is CC(C)c1oc(=O)oc1COC(=O)N1[C@@]23CC[C@]4(C)[C@H](C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)OC(c7ccccc7)c7ccccc7)CC[C@]6(C)CC[C@]54C)[C@@]2(C)CC[C@H](N2CCC(F)(F)CC2)[C@@]13C.
What is the InChIKey of 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate?
The InChIKey is NULVXHCOVHJZMZ-HQLXCAPBSA-N. The full InChI is InChI=1S/C55H68F2N2O8/c1-34(2)42-40(65-47(63)67-42)33-64-46(62)59-53(8)41(58-29-27-54(56,57)28-30-58)19-20-52(7)44-39(60)31-37-38-32-49(4,45(61)66-43(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-21-48(38,3)23-24-50(37,5)51(44,6)25-26-55(52,53)59/h9-18,31,34,38,41,43-44H,19-30,32-33H2,1-8H3/t38-,41-,44-,48+,49-,50+,51+,52+,53+,55-,59?/m0/s1.
What are the key properties of 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate?
8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate has a molecular weight of 923.15 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzhydryl 20-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (1R,2S,5S,8S,10R,14S,15R,18S,19R,21S)-18-(4,4-difluoropiperidin-1-yl)-1,2,5,8,15,19-hexamethyl-13-oxo-20-azahexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-8,20-dicarboxylate is sourced from PubChem (CID 174363071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).