[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C37H41NO4S2 — CID 6725378

IUPAC[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CSc4nc5ccccc5s4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C37H41NO4S2/c1-24-7-6-19-36(2)31(18-20-37(36,41)23-43-35-38-32-8-4-5-9-33(32)44-35)29-17-11-25(21-27(39)14-10-24)22-30(29)34(40)26-12-15-28(42-3)16-13-26/h4-5,7-9,11-13,15-17,22,27,31,39,41H,6,10,14,18-21,23H2,1-3H3/t27-,31-,36-,37+/m0/s1
InChIKeySOBQVLSOCLBQNZ-IHSZVOJWSA-N
MW627.87 g/mol
LogP8.37
Rot. Bonds6

About [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 6725378) has the molecular formula C37H41NO4S2 and a molecular weight of 627.87 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID6725378
Molecular FormulaC37H41NO4S2
Molecular Weight627.87 g/mol
Exact Mass627.25
IUPAC Name[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CSc4nc5ccccc5s4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C37H41NO4S2/c1-24-7-6-19-36(2)31(18-20-37(36,41)23-43-35-38-32-8-4-5-9-33(32)44-35)29-17-11-25(21-27(39)14-10-24)22-30(29)34(40)26-12-15-28(42-3)16-13-26/h4-5,7-9,11-13,15-17,22,27,31,39,41H,6,10,14,18-21,23H2,1-3H3/t27-,31-,36-,37+/m0/s1
InChIKeySOBQVLSOCLBQNZ-IHSZVOJWSA-N
XLogP8.37
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 6725378) is [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CSc4nc5ccccc5s4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is SOBQVLSOCLBQNZ-IHSZVOJWSA-N. The full InChI is InChI=1S/C37H41NO4S2/c1-24-7-6-19-36(2)31(18-20-37(36,41)23-43-35-38-32-8-4-5-9-33(32)44-35)29-17-11-25(21-27(39)14-10-24)22-30(29)34(40)26-12-15-28(42-3)16-13-26/h4-5,7-9,11-13,15-17,22,27,31,39,41H,6,10,14,18-21,23H2,1-3H3/t27-,31-,36-,37+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 627.87 g/mol, XLogP of 8.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6725378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).