1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C37H40N6O3S — CID 70819735

IUPAC1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)C2(O)CCC3C4CCC5=Cc6c(cnn6-c6nc7ccccc7[nH]6)CC5(C)C4C(O)CC32C)nc2ccccc21
InChIInChI=1S/C37H40N6O3S/c1-35-17-21-19-38-43(33-39-25-8-4-5-9-26(25)40-33)29(21)16-22(35)12-13-23-24-14-15-37(46,36(24,2)18-30(44)32(23)35)31(45)20-47-34-41-27-10-6-7-11-28(27)42(34)3/h4-11,16,19,23-24,30,32,44,46H,12-15,17-18,20H2,1-3H3,(H,39,40)
InChIKeyKBTKLDDZDIJQEZ-UHFFFAOYSA-N
MW648.83 g/mol
LogP5.88
Rot. Bonds5

About 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 70819735) has the molecular formula C37H40N6O3S and a molecular weight of 648.83 g/mol. Its IUPAC name is 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
PubChem CID70819735
Molecular FormulaC37H40N6O3S
Molecular Weight648.83 g/mol
Exact Mass648.29
IUPAC Name1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)C2(O)CCC3C4CCC5=Cc6c(cnn6-c6nc7ccccc7[nH]6)CC5(C)C4C(O)CC32C)nc2ccccc21
InChIInChI=1S/C37H40N6O3S/c1-35-17-21-19-38-43(33-39-25-8-4-5-9-26(25)40-33)29(21)16-22(35)12-13-23-24-14-15-37(46,36(24,2)18-30(44)32(23)35)31(45)20-47-34-41-27-10-6-7-11-28(27)42(34)3/h4-11,16,19,23-24,30,32,44,46H,12-15,17-18,20H2,1-3H3,(H,39,40)
InChIKeyKBTKLDDZDIJQEZ-UHFFFAOYSA-N
XLogP5.88
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 70819735) is 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cn1c(SCC(=O)C2(O)CCC3C4CCC5=Cc6c(cnn6-c6nc7ccccc7[nH]6)CC5(C)C4C(O)CC32C)nc2ccccc21.
What is the InChIKey of 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is KBTKLDDZDIJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3S/c1-35-17-21-19-38-43(33-39-25-8-4-5-9-26(25)40-33)29(21)16-22(35)12-13-23-24-14-15-37(46,36(24,2)18-30(44)32(23)35)31(45)20-47-34-41-27-10-6-7-11-28(27)42(34)3/h4-11,16,19,23-24,30,32,44,46H,12-15,17-18,20H2,1-3H3,(H,39,40).
What are the key properties of 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 648.83 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 70819735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).