(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C26H20BrNO5S2 — CID 98170758

IUPAC(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H]1[C@H](c2cc(Br)ccc2O)c2sc(=O)n(Cc4ccccc4)c2S[C@@H]31
InChIInChI=1S/C26H20BrNO5S2/c27-12-6-7-16(29)13(8-12)17-18-14-9-15(20-19(14)24(30)33-25(20)31)21(18)34-23-22(17)35-26(32)28(23)10-11-4-2-1-3-5-11/h1-8,14-15,17-21,29H,9-10H2/t14-,15+,17-,18+,19+,20+,21-/m0/s1
InChIKeyURKSBJJTARWMOF-SKXRWJGOSA-N
MW570.49 g/mol
LogP4.61
Rot. Bonds3

About (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98170758) has the molecular formula C26H20BrNO5S2 and a molecular weight of 570.49 g/mol. Its IUPAC name is (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID98170758
Molecular FormulaC26H20BrNO5S2
Molecular Weight570.49 g/mol
Exact Mass569.00
IUPAC Name(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H]1[C@H](c2cc(Br)ccc2O)c2sc(=O)n(Cc4ccccc4)c2S[C@@H]31
InChIInChI=1S/C26H20BrNO5S2/c27-12-6-7-16(29)13(8-12)17-18-14-9-15(20-19(14)24(30)33-25(20)31)21(18)34-23-22(17)35-26(32)28(23)10-11-4-2-1-3-5-11/h1-8,14-15,17-21,29H,9-10H2/t14-,15+,17-,18+,19+,20+,21-/m0/s1
InChIKeyURKSBJJTARWMOF-SKXRWJGOSA-N
XLogP4.61
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,9R,10S,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98170756
(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98146563
(1R,2S,9S,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98146562
(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 92905198
(1R,2R,9R,10R,11S,12S,16S)-5-benzyl-9,14-bis(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124711825
(1R,2S,9S,10S,11R,12R,16R)-9-(3,5-dibromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769381
(1R,2S,9S,10S,11R,12R,16R)-9-(2-hydroxy-5-nitrophenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769342
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637977
2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124767470
(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250938

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98170758) is (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H]1[C@H](c2cc(Br)ccc2O)c2sc(=O)n(Cc4ccccc4)c2S[C@@H]31.
What is the InChIKey of (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is URKSBJJTARWMOF-SKXRWJGOSA-N. The full InChI is InChI=1S/C26H20BrNO5S2/c27-12-6-7-16(29)13(8-12)17-18-14-9-15(20-19(14)24(30)33-25(20)31)21(18)34-23-22(17)35-26(32)28(23)10-11-4-2-1-3-5-11/h1-8,14-15,17-21,29H,9-10H2/t14-,15+,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 570.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98170758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).