1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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

C36H40N4O3S — CID 70693965

IUPAC1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C36H40N4O3S/c1-34-18-22-20-37-40(24-9-5-4-6-10-24)29(22)17-23(34)13-14-25-26-15-16-36(43,35(26,2)19-30(41)32(25)34)31(42)21-44-33-38-27-11-7-8-12-28(27)39(33)3/h4-12,17,20,25-26,30,32,41,43H,13-16,18-19,21H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1
InChIKeyGDPBRHOXHFXBSK-BVNXUOMESA-N
MW608.81 g/mol
LogP6.00
Rot. Bonds5

About 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 70693965) has the molecular formula C36H40N4O3S and a molecular weight of 608.81 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 CID70693965
Molecular FormulaC36H40N4O3S
Molecular Weight608.81 g/mol
Exact Mass608.28
IUPAC Name1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C36H40N4O3S/c1-34-18-22-20-37-40(24-9-5-4-6-10-24)29(22)17-23(34)13-14-25-26-15-16-36(43,35(26,2)19-30(41)32(25)34)31(42)21-44-33-38-27-11-7-8-12-28(27)39(33)3/h4-12,17,20,25-26,30,32,41,43H,13-16,18-19,21H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1
InChIKeyGDPBRHOXHFXBSK-BVNXUOMESA-N
XLogP6.00
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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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Related Compounds

CID 70683528
CID 70683528
CID 57396585
CID 57396585
CID 57400033
CID 57400033
CID 57403536
CID 57403536
CID 70685568
CID 70685568
CID 70685580
CID 70685580
CID 70687712
CID 70687712
CID 70689803
CID 70689803
CID 70691918
CID 70691918
CID 70691940
CID 70691940
CID 70691941
CID 70691941
CID 70691967
CID 70691967

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 70693965) is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21.
What is the InChIKey of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 GDPBRHOXHFXBSK-BVNXUOMESA-N. The full InChI is InChI=1S/C36H40N4O3S/c1-34-18-22-20-37-40(24-9-5-4-6-10-24)29(22)17-23(34)13-14-25-26-15-16-36(43,35(26,2)19-30(41)32(25)34)31(42)21-44-33-38-27-11-7-8-12-28(27)39(33)3/h4-12,17,20,25-26,30,32,41,43H,13-16,18-19,21H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1.
What are the key properties of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 608.81 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-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 70693965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).