1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C36H45NO3S — CID 6725459

IUPAC1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C36H45NO3S/c1-25-9-8-17-35(2)31(16-18-36(35,40)24-37-19-6-3-7-20-37)29-15-13-26(21-28(38)14-12-25)22-30(29)34(39)33-23-27-10-4-5-11-32(27)41-33/h4-5,9-11,13,15,22-23,28,31,38,40H,3,6-8,12,14,16-21,24H2,1-2H3/t28-,31-,35-,36+/m0/s1
InChIKeyLCTQKVGNSLNTEF-NJLSNJMASA-N
MW571.83 g/mol
LogP7.66
Rot. Bonds4

About 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6725459) has the molecular formula C36H45NO3S and a molecular weight of 571.83 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID6725459
Molecular FormulaC36H45NO3S
Molecular Weight571.83 g/mol
Exact Mass571.31
IUPAC Name1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C36H45NO3S/c1-25-9-8-17-35(2)31(16-18-36(35,40)24-37-19-6-3-7-20-37)29-15-13-26(21-28(38)14-12-25)22-30(29)34(39)33-23-27-10-4-5-11-32(27)41-33/h4-5,9-11,13,15,22-23,28,31,38,40H,3,6-8,12,14,16-21,24H2,1-2H3/t28-,31-,35-,36+/m0/s1
InChIKeyLCTQKVGNSLNTEF-NJLSNJMASA-N
XLogP7.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6725459) is 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCCCC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is LCTQKVGNSLNTEF-NJLSNJMASA-N. The full InChI is InChI=1S/C36H45NO3S/c1-25-9-8-17-35(2)31(16-18-36(35,40)24-37-19-6-3-7-20-37)29-15-13-26(21-28(38)14-12-25)22-30(29)34(39)33-23-27-10-4-5-11-32(27)41-33/h4-5,9-11,13,15,22-23,28,31,38,40H,3,6-8,12,14,16-21,24H2,1-2H3/t28-,31-,35-,36+/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 571.83 g/mol, XLogP of 7.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 6725459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).