1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C42H48ClNO4S — CID 6725516

IUPAC1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C42H48ClNO4S/c1-28-6-5-18-40(2)36(17-19-42(40,48)27-44-22-20-41(47,21-23-44)31-11-13-32(43)14-12-31)34-16-10-29(24-33(45)15-9-28)25-35(34)39(46)38-26-30-7-3-4-8-37(30)49-38/h3-4,6-8,10-14,16,25-26,33,36,45,47-48H,5,9,15,17-24,27H2,1-2H3/t33-,36-,40-,42+/m0/s1
InChIKeyNKSUWWIHDOVITN-ULQRUKEISA-N
MW698.37 g/mol
LogP8.81
Rot. Bonds5

About 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 6725516) has the molecular formula C42H48ClNO4S and a molecular weight of 698.37 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID6725516
Molecular FormulaC42H48ClNO4S
Molecular Weight698.37 g/mol
Exact Mass697.30
IUPAC Name1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C42H48ClNO4S/c1-28-6-5-18-40(2)36(17-19-42(40,48)27-44-22-20-41(47,21-23-44)31-11-13-32(43)14-12-31)34-16-10-29(24-33(45)15-9-28)25-35(34)39(46)38-26-30-7-3-4-8-37(30)49-38/h3-4,6-8,10-14,16,25-26,33,36,45,47-48H,5,9,15,17-24,27H2,1-2H3/t33-,36-,40-,42+/m0/s1
InChIKeyNKSUWWIHDOVITN-ULQRUKEISA-N
XLogP8.81
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.37
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 6725516) is 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-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)CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is NKSUWWIHDOVITN-ULQRUKEISA-N. The full InChI is InChI=1S/C42H48ClNO4S/c1-28-6-5-18-40(2)36(17-19-42(40,48)27-44-22-20-41(47,21-23-44)31-11-13-32(43)14-12-31)34-16-10-29(24-33(45)15-9-28)25-35(34)39(46)38-26-30-7-3-4-8-37(30)49-38/h3-4,6-8,10-14,16,25-26,33,36,45,47-48H,5,9,15,17-24,27H2,1-2H3/t33-,36-,40-,42+/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 698.37 g/mol, XLogP of 8.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 6725516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).