(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

C26H23N3O4S — CID 164607651

IUPAC(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1[C@H]1C[C@H]1CCOc1cccc3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H23N3O4S/c30-19-8-10-28-24(25(19)31)26(32)27-14-29(28)23-17-5-1-2-7-21(17)34-13-16-4-3-6-20(22(16)23)33-11-9-15-12-18(15)27/h1-8,10,15,18,23,31H,9,11-14H2/t15-,18+,23-/m1/s1
InChIKeyGCUGXDSCQZWIKH-KFCXZAFISA-N
MW473.55 g/mol
LogP3.47
Rot. Bonds

About (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (PubChem CID 164607651) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.

Molecular Properties

Compound Name(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
PubChem CID164607651
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1[C@H]1C[C@H]1CCOc1cccc3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H23N3O4S/c30-19-8-10-28-24(25(19)31)26(32)27-14-29(28)23-17-5-1-2-7-21(17)34-13-16-4-3-6-20(22(16)23)33-11-9-15-12-18(15)27/h1-8,10,15,18,23,31H,9,11-14H2/t15-,18+,23-/m1/s1
InChIKeyGCUGXDSCQZWIKH-KFCXZAFISA-N
XLogP3.47
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione with MolForge

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Related Compounds

(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 147624094
(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607646
(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 167027996
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002732
(1R,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002722
(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
CID 165026581
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 139336635
3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155419866
3-(2-cyclopropylethyl)-1-[(11S)-10-ethynoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167027981
(12E)-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;(12E)-11-ethyl-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione
CID 165025382
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856

Frequently Asked Questions

What is the IUPAC name of (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The IUPAC name of (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (CID 164607651) is (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.
What is the SMILES notation for (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The canonical SMILES for (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1[C@H]1C[C@H]1CCOc1cccc3c1[C@H]2c1ccccc1SC3.
What is the InChIKey of (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The InChIKey is GCUGXDSCQZWIKH-KFCXZAFISA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-19-8-10-28-24(25(19)31)26(32)27-14-29(28)23-17-5-1-2-7-21(17)34-13-16-4-3-6-20(22(16)23)33-11-9-15-12-18(15)27/h1-8,10,15,18,23,31H,9,11-14H2/t15-,18+,23-/m1/s1.
What are the key properties of (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione has a molecular weight of 473.55 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is sourced from PubChem (CID 164607651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).