(2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene

C69H78N2O8S2 — CID 159680449

About (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene

(2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene (PubChem CID 159680449) has the molecular formula C69H78N2O8S2 and a molecular weight of 1127.52 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene.

Molecular Properties

• Compound Name: (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene
• PubChem CID: 159680449
• Molecular Formula: C69H78N2O8S2
• Molecular Weight: 1127.52 g/mol
• Exact Mass: 1126.52
• IUPAC Name: (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene
• SMILES: CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3nc4ccccc4s3)c(C)cc2C)O1.Cc1cc(C)c(C)c(C)c1C.Cc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1nc2ccccc2s1
• InChI: InChI=1S/C37H39NO3S.C21H23NO5S.C11H16/c1-4-30-22-33(39-23-27-13-7-5-8-14-27)37(40-24-28-15-9-6-10-16-28)36(41-30)31-20-29(25(2)19-26(31)3)21-35-38-32-17-11-12-18-34(32)42-35;1-11-6-16(24)14(21-20(26)17(25)9-13(10-23)27-21)7-12(11)8-19-22-15-4-2-3-5-18(15)28-19;1-7-6-8(2)10(4)11(5)9(7)3/h5-20,30,33,36-37H,4,21-24H2,1-3H3;2-7,13,17,20-21,23-26H,8-10H2,1H3;6H,1-5H3/t30-,33+,36+,37-;13-,17-,20+,21-;/m10./s1
• InChIKey: MVDKJKRSYFMCCH-UHWDAKFISA-N
• XLogP: 14.59
• TPSA: 143.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.52
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene?

The IUPAC name of (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene (CID 159680449) is (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene.

What is the SMILES notation for (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene?

The canonical SMILES for (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene is CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3nc4ccccc4s3)c(C)cc2C)O1.Cc1cc(C)c(C)c(C)c1C.Cc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1nc2ccccc2s1.

What is the InChIKey of (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene?

The InChIKey is MVDKJKRSYFMCCH-UHWDAKFISA-N. The full InChI is InChI=1S/C37H39NO3S.C21H23NO5S.C11H16/c1-4-30-22-33(39-23-27-13-7-5-8-14-27)37(40-24-28-15-9-6-10-16-28)36(41-30)31-20-29(25(2)19-26(31)3)21-35-38-32-17-11-12-18-34(32)42-35;1-11-6-16(24)14(21-20(26)17(25)9-13(10-23)27-21)7-12(11)8-19-22-15-4-2-3-5-18(15)28-19;1-7-6-8(2)10(4)11(5)9(7)3/h5-20,30,33,36-37H,4,21-24H2,1-3H3;2-7,13,17,20-21,23-26H,8-10H2,1H3;6H,1-5H3/t30-,33+,36+,37-;13-,17-,20+,21-;/m10./s1.

What are the key properties of (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene?

(2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene has a molecular weight of 1127.52 g/mol, XLogP of 14.59, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6S)-2-[5-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[[5-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,4-dimethylphenyl]methyl]-1,3-benzothiazole;1,2,3,4,5-pentamethylbenzene is sourced from PubChem (CID 159680449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).