2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

C23H22N2O7S2 — CID 124719729

IUPAC2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O
InChIInChI=1S/C23H22N2O7S2/c1-2-32-12-5-8(3-4-11(12)26)14-15-9-6-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)7-13(27)28/h3-5,9-10,14-18,26H,2,6-7H2,1H3,(H,24,31)(H,27,28)/t9-,10+,14+,15-,16+,17-,18-/m1/s1
InChIKeyHUJWUIISPQBVIH-BCYSMPNTSA-N
MW502.57 g/mol
LogP2.10
Rot. Bonds5

About 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (PubChem CID 124719729) has the molecular formula C23H22N2O7S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
PubChem CID124719729
Molecular FormulaC23H22N2O7S2
Molecular Weight502.57 g/mol
Exact Mass502.09
IUPAC Name2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O
InChIInChI=1S/C23H22N2O7S2/c1-2-32-12-5-8(3-4-11(12)26)14-15-9-6-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)7-13(27)28/h3-5,9-10,14-18,26H,2,6-7H2,1H3,(H,24,31)(H,27,28)/t9-,10+,14+,15-,16+,17-,18-/m1/s1
InChIKeyHUJWUIISPQBVIH-BCYSMPNTSA-N
XLogP2.10
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,2R,9S,10R,11R,12R,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 98151977
3-[(1R,2S,9S,10R,11R,12R,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98151968
ethyl 2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861689
4-[(10S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 43842144
4-[(1S,2R,9S,10S,11S,12S,16R)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124764447
6-[(9S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 19252065
(10S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43842165
(1S,2R,9S,10S,11S,12R,16S)-14-amino-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124774312
(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 124837276
2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 99729396
ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
CID 18851946
3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124767587

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (CID 124719729) is 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O.
What is the InChIKey of 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?
The InChIKey is HUJWUIISPQBVIH-BCYSMPNTSA-N. The full InChI is InChI=1S/C23H22N2O7S2/c1-2-32-12-5-8(3-4-11(12)26)14-15-9-6-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)7-13(27)28/h3-5,9-10,14-18,26H,2,6-7H2,1H3,(H,24,31)(H,27,28)/t9-,10+,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?
2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is sourced from PubChem (CID 124719729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).