(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide

C29H36N4O3S — CID 174171660

IUPAC(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C)[C@H](CC(C)C)[C@H](C1)O2
InChIInChI=1S/C29H36N4O3S/c1-18(2)14-25-26-16-22(12-13-33(25)5)21-10-7-11-23(15-21)37(34,35)32-29-30-24(17-27(31-29)36-26)28-19(3)8-6-9-20(28)4/h6-11,15,17-18,22,25-26H,12-14,16H2,1-5H3,(H,30,31,32)/t22?,25-,26+/m1/s1
InChIKeySUCMGJBFXCMFBV-DVSPJEKPSA-N
MW520.70 g/mol
LogP5.55
Rot. Bonds3

About (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide

(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide (PubChem CID 174171660) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide.

Molecular Properties

Compound Name(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
PubChem CID174171660
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C)[C@H](CC(C)C)[C@H](C1)O2
InChIInChI=1S/C29H36N4O3S/c1-18(2)14-25-26-16-22(12-13-33(25)5)21-10-7-11-23(15-21)37(34,35)32-29-30-24(17-27(31-29)36-26)28-19(3)8-6-9-20(28)4/h6-11,15,17-18,22,25-26H,12-14,16H2,1-5H3,(H,30,31,32)/t22?,25-,26+/m1/s1
InChIKeySUCMGJBFXCMFBV-DVSPJEKPSA-N
XLogP5.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The IUPAC name of (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide (CID 174171660) is (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide.
What is the SMILES notation for (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The canonical SMILES for (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C)[C@H](CC(C)C)[C@H](C1)O2.
What is the InChIKey of (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The InChIKey is SUCMGJBFXCMFBV-DVSPJEKPSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-18(2)14-25-26-16-22(12-13-33(25)5)21-10-7-11-23(15-21)37(34,35)32-29-30-24(17-27(31-29)36-26)28-19(3)8-6-9-20(28)4/h6-11,15,17-18,22,25-26H,12-14,16H2,1-5H3,(H,30,31,32)/t22?,25-,26+/m1/s1.
What are the key properties of (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide has a molecular weight of 520.70 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide is sourced from PubChem (CID 174171660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).