(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C33H43NO4 — CID 144519867

IUPAC(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(C)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C33H43NO4/c1-21-15-27-26-16-23-19-34(14-8-11-22-9-6-5-7-10-22)20-33(23,29(37)38)31(26,3)18-28(36)32(27,4)30(2)13-12-24(35)17-25(21)30/h5-7,9-10,12-13,17,21,23,26-28,36H,8,11,14-16,18-20H2,1-4H3,(H,37,38)/t21-,23-,26-,27-,28-,30-,31-,32+,33+/m0/s1
InChIKeyXLLKTZKQPQVGAH-NRJNMCKFSA-N
MW517.71 g/mol
LogP5.15
Rot. Bonds5

About (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 144519867) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
PubChem CID144519867
Molecular FormulaC33H43NO4
Molecular Weight517.71 g/mol
Exact Mass517.32
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(C)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C33H43NO4/c1-21-15-27-26-16-23-19-34(14-8-11-22-9-6-5-7-10-22)20-33(23,29(37)38)31(26,3)18-28(36)32(27,4)30(2)13-12-24(35)17-25(21)30/h5-7,9-10,12-13,17,21,23,26-28,36H,8,11,14-16,18-20H2,1-4H3,(H,37,38)/t21-,23-,26-,27-,28-,30-,31-,32+,33+/m0/s1
InChIKeyXLLKTZKQPQVGAH-NRJNMCKFSA-N
XLogP5.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid with MolForge

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Related Compounds

fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 71494417
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-methylbutyl)-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58392662
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88914795
CID 58392773
CID 58392773
S-(chloromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58392731
(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-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
3-[[8-(2-acetyloxyacetyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoic acid
CID 76774612
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-6-[(3,5-difluorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58392794
S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 89400637
methyl 3-[[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]methyl]benzoate
CID 58392726
6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123212598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 144519867) is (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is C[C@H]1C[C@H]2[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(C)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The InChIKey is XLLKTZKQPQVGAH-NRJNMCKFSA-N. The full InChI is InChI=1S/C33H43NO4/c1-21-15-27-26-16-23-19-34(14-8-11-22-9-6-5-7-10-22)20-33(23,29(37)38)31(26,3)18-28(36)32(27,4)30(2)13-12-24(35)17-25(21)30/h5-7,9-10,12-13,17,21,23,26-28,36H,8,11,14-16,18-20H2,1-4H3,(H,37,38)/t21-,23-,26-,27-,28-,30-,31-,32+,33+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
(1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 517.71 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13S,19S)-11-hydroxy-9,12,13,19-tetramethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 144519867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).