(15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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

C36H46N4O3S — CID 174169191

IUPAC(15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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(C3CC4(CCCC4)C3)C[C@@H](O2)[C@H]1CC(C)C
InChIInChI=1S/C36H46N4O3S/c1-23(2)17-30-29-13-16-40(27-20-36(21-27)14-5-6-15-36)22-32(30)43-33-19-31(34-24(3)9-7-10-25(34)4)37-35(38-33)39-44(41,42)28-12-8-11-26(29)18-28/h7-12,18-19,23,27,29-30,32H,5-6,13-17,20-22H2,1-4H3,(H,37,38,39)/t29?,30-,32+/m0/s1
InChIKeyJVIKPVLQTUOXMB-BLGYCMGJSA-N
MW614.86 g/mol
LogP7.50
Rot. Bonds4

About (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 174169191) has the molecular formula C36H46N4O3S and a molecular weight of 614.86 g/mol. Its IUPAC name is (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 CID174169191
Molecular FormulaC36H46N4O3S
Molecular Weight614.86 g/mol
Exact Mass614.33
IUPAC Name(15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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(C3CC4(CCCC4)C3)C[C@@H](O2)[C@H]1CC(C)C
InChIInChI=1S/C36H46N4O3S/c1-23(2)17-30-29-13-16-40(27-20-36(21-27)14-5-6-15-36)22-32(30)43-33-19-31(34-24(3)9-7-10-25(34)4)37-35(38-33)39-44(41,42)28-12-8-11-26(29)18-28/h7-12,18-19,23,27,29-30,32H,5-6,13-17,20-22H2,1-4H3,(H,37,38,39)/t29?,30-,32+/m0/s1
InChIKeyJVIKPVLQTUOXMB-BLGYCMGJSA-N
XLogP7.50
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 174169191) is (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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(C3CC4(CCCC4)C3)C[C@@H](O2)[C@H]1CC(C)C.
What is the InChIKey of (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 JVIKPVLQTUOXMB-BLGYCMGJSA-N. The full InChI is InChI=1S/C36H46N4O3S/c1-23(2)17-30-29-13-16-40(27-20-36(21-27)14-5-6-15-36)22-32(30)43-33-19-31(34-24(3)9-7-10-25(34)4)37-35(38-33)39-44(41,42)28-12-8-11-26(29)18-28/h7-12,18-19,23,27,29-30,32H,5-6,13-17,20-22H2,1-4H3,(H,37,38,39)/t29?,30-,32+/m0/s1.
What are the key properties of (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 614.86 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 174169191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).