(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C33H38N4O3S — CID 170409862

IUPAC(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCCC[C@H]1Nc2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)O[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N4O3S/c1-7-10-27-31(23-15-17-24(18-16-23)33(4,5)6)40-29-20-28(30-21(2)11-8-12-22(30)3)35-32(36-29)37-41(38,39)26-14-9-13-25(19-26)34-27/h8-9,11-20,27,31,34H,7,10H2,1-6H3,(H,35,36,37)/t27-,31+/m1/s1
InChIKeyFASXKZIOKJOZLO-JOMNFKBKSA-N
MW570.76 g/mol
LogP7.57
Rot. Bonds4

About (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170409862) has the molecular formula C33H38N4O3S and a molecular weight of 570.76 g/mol. Its IUPAC name is (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
PubChem CID170409862
Molecular FormulaC33H38N4O3S
Molecular Weight570.76 g/mol
Exact Mass570.27
IUPAC Name(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCCC[C@H]1Nc2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)O[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N4O3S/c1-7-10-27-31(23-15-17-24(18-16-23)33(4,5)6)40-29-20-28(30-21(2)11-8-12-22(30)3)35-32(36-29)37-41(38,39)26-14-9-13-25(19-26)34-27/h8-9,11-20,27,31,34H,7,10H2,1-6H3,(H,35,36,37)/t27-,31+/m1/s1
InChIKeyFASXKZIOKJOZLO-JOMNFKBKSA-N
XLogP7.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide with MolForge

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Related Compounds

(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409467
(10S,11S)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409880
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170403539
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170405301
(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide
CID 174171316
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253
(15S)-17-(3,3-dimethylbutyl)-11-(2,6-dimethylphenyl)-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 174168352
(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 163246714
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493

Frequently Asked Questions

What is the IUPAC name of (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The IUPAC name of (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170409862) is (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.
What is the SMILES notation for (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The canonical SMILES for (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is CCC[C@H]1Nc2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)O[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The InChIKey is FASXKZIOKJOZLO-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H38N4O3S/c1-7-10-27-31(23-15-17-24(18-16-23)33(4,5)6)40-29-20-28(30-21(2)11-8-12-22(30)3)35-32(36-29)37-41(38,39)26-14-9-13-25(19-26)34-27/h8-9,11-20,27,31,34H,7,10H2,1-6H3,(H,35,36,37)/t27-,31+/m1/s1.
What are the key properties of (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 570.76 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170409862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).