[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

C34H42FNO6 — CID 123833500

IUPAC[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C12ON(Cc3ccc(F)cc3)CC1CC1C3CC(C)C4=CC(=O)C=CC4(C)C3(C)C(O)CC12C
InChIInChI=1S/C34H42FNO6/c1-6-30(40)41-19-29(39)34-22(18-36(42-34)17-21-7-9-23(35)10-8-21)14-26-27-13-20(2)25-15-24(37)11-12-31(25,3)33(27,5)28(38)16-32(26,34)4/h7-12,15,20,22,26-28,38H,6,13-14,16-19H2,1-5H3
InChIKeyPMFSADYLHZGDCL-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.97
Rot. Bonds6

About [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate

[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate (PubChem CID 123833500) has the molecular formula C34H42FNO6 and a molecular weight of 579.71 g/mol. Its IUPAC name is [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
PubChem CID123833500
Molecular FormulaC34H42FNO6
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C12ON(Cc3ccc(F)cc3)CC1CC1C3CC(C)C4=CC(=O)C=CC4(C)C3(C)C(O)CC12C
InChIInChI=1S/C34H42FNO6/c1-6-30(40)41-19-29(39)34-22(18-36(42-34)17-21-7-9-23(35)10-8-21)14-26-27-13-20(2)25-15-24(37)11-12-31(25,3)33(27,5)28(38)16-32(26,34)4/h7-12,15,20,22,26-28,38H,6,13-14,16-19H2,1-5H3
InChIKeyPMFSADYLHZGDCL-UHFFFAOYSA-N
XLogP4.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-6-[(4-methoxyphenyl)methyl]-9,12,13,19-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 146634030
[2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
CID 123216371
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58187853
(1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 146634614
8-(2-chloroacetyl)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 76719201
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134305163
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methanethioic S-acid
CID 134495386
(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123512445
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123267178
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 73389673
11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123330215
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 73389675

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate (CID 123833500) is [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)C12ON(Cc3ccc(F)cc3)CC1CC1C3CC(C)C4=CC(=O)C=CC4(C)C3(C)C(O)CC12C.
What is the InChIKey of [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?
The InChIKey is PMFSADYLHZGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FNO6/c1-6-30(40)41-19-29(39)34-22(18-36(42-34)17-21-7-9-23(35)10-8-21)14-26-27-13-20(2)25-15-24(37)11-12-31(25,3)33(27,5)28(38)16-32(26,34)4/h7-12,15,20,22,26-28,38H,6,13-14,16-19H2,1-5H3.
What are the key properties of [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate?
[2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate has a molecular weight of 579.71 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(4-fluorophenyl)methyl]-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 123833500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).