(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

C32H41NO6 — CID 146634030

IUPAC(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
SMILESCOc1ccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](C)C6=CC(=O)C=C[C@]6(C)[C@@]5(C)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1
InChIInChI=1S/C32H41NO6/c1-19-12-26-25-13-21-17-33(16-20-6-8-23(38-5)9-7-20)39-32(21,28(37)18-34)30(25,3)15-27(36)31(26,4)29(2)11-10-22(35)14-24(19)29/h6-11,14,19,21,25-27,34,36H,12-13,15-18H2,1-5H3/t19-,21-,25-,26-,27-,29-,30-,31+,32-/m0/s1
InChIKeySIYCGKZKKJVBDK-XLMRPYCQSA-N
MW535.68 g/mol
LogP3.88
Rot. Bonds5

About (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

(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 (PubChem CID 146634030) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146634030
Molecular FormulaC32H41NO6
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Name(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
SMILESCOc1ccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](C)C6=CC(=O)C=C[C@]6(C)[C@@]5(C)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1
InChIInChI=1S/C32H41NO6/c1-19-12-26-25-13-21-17-33(16-20-6-8-23(38-5)9-7-20)39-32(21,28(37)18-34)30(25,3)15-27(36)31(26,4)29(2)11-10-22(35)14-24(19)29/h6-11,14,19,21,25-27,34,36H,12-13,15-18H2,1-5H3/t19-,21-,25-,26-,27-,29-,30-,31+,32-/m0/s1
InChIKeySIYCGKZKKJVBDK-XLMRPYCQSA-N
XLogP3.88
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[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
(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,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134316611
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
(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129233047
methyl 4-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]benzoate
CID 66548101
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66548449
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-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 123618615
19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123441035
sodium;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydroxide
CID 157071688

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](C)C6=CC(=O)C=C[C@]6(C)[C@@]5(C)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1.
What is the InChIKey of (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?
The InChIKey is SIYCGKZKKJVBDK-XLMRPYCQSA-N. The full InChI is InChI=1S/C32H41NO6/c1-19-12-26-25-13-21-17-33(16-20-6-8-23(38-5)9-7-20)39-32(21,28(37)18-34)30(25,3)15-27(36)31(26,4)29(2)11-10-22(35)14-24(19)29/h6-11,14,19,21,25-27,34,36H,12-13,15-18H2,1-5H3/t19-,21-,25-,26-,27-,29-,30-,31+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.68 g/mol, XLogP of 3.88, 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,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 is sourced from PubChem (CID 146634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).