[(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]-(1-benzothiophen-2-yl)methanone

C38H39NO3S3 — CID 6725374

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]-(1-benzothiophen-2-yl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3/t27-,30-,37-,38+/m0/s1
InChIKeyQJPWUOCXPYZEFI-RHMNTNHGSA-N
MW653.94 g/mol
LogP9.57
Rot. Bonds5

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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)methanone (PubChem CID 6725374) has the molecular formula C38H39NO3S3 and a molecular weight of 653.94 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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)methanone
PubChem CID6725374
Molecular FormulaC38H39NO3S3
Molecular Weight653.94 g/mol
Exact Mass653.21
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]-(1-benzothiophen-2-yl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3/t27-,30-,37-,38+/m0/s1
InChIKeyQJPWUOCXPYZEFI-RHMNTNHGSA-N
XLogP9.57
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.94
LogP ≤ 59.57
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]-(1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)methanone (CID 6725374) 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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc3ccccc3s2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)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]-(1-benzothiophen-2-yl)methanone?
The InChIKey is QJPWUOCXPYZEFI-RHMNTNHGSA-N. The full InChI is InChI=1S/C38H39NO3S3/c1-24-8-7-18-37(2)30(17-19-38(37,42)23-43-36-39-31-10-4-6-12-33(31)45-36)28-16-14-25(20-27(40)15-13-24)21-29(28)35(41)34-22-26-9-3-5-11-32(26)44-34/h3-6,8-12,14,16,21-22,27,30,40,42H,7,13,15,17-20,23H2,1-2H3/t27-,30-,37-,38+/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]-(1-benzothiophen-2-yl)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]-(1-benzothiophen-2-yl)methanone has a molecular weight of 653.94 g/mol, XLogP of 9.57, 5 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]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 6725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).