23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

C38H33NO4S — CID 136731314

IUPAC23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
SMILESCOc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cc(-c3nc4ccccc4s3)cc(c1O)C2
InChIInChI=1S/C38H33NO4S/c1-41-35-23-9-6-10-24(35)18-26-12-8-14-28(37(26)43-3)20-30-22-31(38-39-32-15-4-5-16-33(32)44-38)21-29(34(30)40)19-27-13-7-11-25(17-23)36(27)42-2/h4-16,21-22,40H,17-20H2,1-3H3
InChIKeyONDAHHDYTWQPAA-UHFFFAOYSA-N
MW599.75 g/mol
LogP8.37
Rot. Bonds4

About 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (PubChem CID 136731314) has the molecular formula C38H33NO4S and a molecular weight of 599.75 g/mol. Its IUPAC name is 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.

Molecular Properties

Compound Name23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
PubChem CID136731314
Molecular FormulaC38H33NO4S
Molecular Weight599.75 g/mol
Exact Mass599.21
IUPAC Name23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
SMILESCOc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cc(-c3nc4ccccc4s3)cc(c1O)C2
InChIInChI=1S/C38H33NO4S/c1-41-35-23-9-6-10-24(35)18-26-12-8-14-28(37(26)43-3)20-30-22-31(38-39-32-15-4-5-16-33(32)44-38)21-29(34(30)40)19-27-13-7-11-25(17-23)36(27)42-2/h4-16,21-22,40H,17-20H2,1-3H3
InChIKeyONDAHHDYTWQPAA-UHFFFAOYSA-N
XLogP8.37
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 118760242
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
CID 142749800
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530

Frequently Asked Questions

What is the IUPAC name of 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The IUPAC name of 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (CID 136731314) is 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.
What is the SMILES notation for 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The canonical SMILES for 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cc(-c3nc4ccccc4s3)cc(c1O)C2.
What is the InChIKey of 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The InChIKey is ONDAHHDYTWQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO4S/c1-41-35-23-9-6-10-24(35)18-26-12-8-14-28(37(26)43-3)20-30-22-31(38-39-32-15-4-5-16-33(32)44-38)21-29(34(30)40)19-27-13-7-11-25(17-23)36(27)42-2/h4-16,21-22,40H,17-20H2,1-3H3.
What are the key properties of 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol has a molecular weight of 599.75 g/mol, XLogP of 8.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is sourced from PubChem (CID 136731314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).