(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

C30H32F5NO6 — CID 58187853

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(OC(F)(F)F)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H32F5NO6/c1-26-8-7-18(38)10-22(26)23(31)11-21-20-9-17-14-36(13-16-3-5-19(6-4-16)41-30(33,34)35)42-29(17,25(40)15-37)27(20,2)12-24(39)28(21,26)32/h3-8,10,17,20-21,23-24,37,39H,9,11-15H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyYNDSATHSMHLADX-WICBJVCBSA-N
MW597.58 g/mol
LogP4.18
Rot. Bonds5

About (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

(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 (PubChem CID 58187853) has the molecular formula C30H32F5NO6 and a molecular weight of 597.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58187853
Molecular FormulaC30H32F5NO6
Molecular Weight597.58 g/mol
Exact Mass597.21
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(OC(F)(F)F)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H32F5NO6/c1-26-8-7-18(38)10-22(26)23(31)11-21-20-9-17-14-36(13-16-3-5-19(6-4-16)41-30(33,34)35)42-29(17,25(40)15-37)27(20,2)12-24(39)28(21,26)32/h3-8,10,17,20-21,23-24,37,39H,9,11-15H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyYNDSATHSMHLADX-WICBJVCBSA-N
XLogP4.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(OC(F)(F)F)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (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?
The InChIKey is YNDSATHSMHLADX-WICBJVCBSA-N. The full InChI is InChI=1S/C30H32F5NO6/c1-26-8-7-18(38)10-22(26)23(31)11-21-20-9-17-14-36(13-16-3-5-19(6-4-16)41-30(33,34)35)42-29(17,25(40)15-37)27(20,2)12-24(39)28(21,26)32/h3-8,10,17,20-21,23-24,37,39H,9,11-15H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58187853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).