(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one

C33H34N4O4S — CID 170667387

IUPAC(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3cc(C(C)(C)C)ccc3[C@H]1CO2
InChIInChI=1S/C33H34N4O4S/c1-20-8-6-9-21(2)30(20)27-18-29-35-32(34-27)36-42(39,40)25-11-7-10-23(17-25)31(38)37-15-14-22-16-24(33(3,4)5)12-13-26(22)28(37)19-41-29/h6-13,16-18,28H,14-15,19H2,1-5H3,(H,34,35,36)/t28-/m1/s1
InChIKeyIDSZPYXLLPBVRN-MUUNZHRXSA-N
MW582.73 g/mol
LogP5.99
Rot. Bonds1

About (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one

(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one (PubChem CID 170667387) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one.

Molecular Properties

Compound Name(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one
PubChem CID170667387
Molecular FormulaC33H34N4O4S
Molecular Weight582.73 g/mol
Exact Mass582.23
IUPAC Name(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3cc(C(C)(C)C)ccc3[C@H]1CO2
InChIInChI=1S/C33H34N4O4S/c1-20-8-6-9-21(2)30(20)27-18-29-35-32(34-27)36-42(39,40)25-11-7-10-23(17-25)31(38)37-15-14-22-16-24(33(3,4)5)12-13-26(22)28(37)19-41-29/h6-13,16-18,28H,14-15,19H2,1-5H3,(H,34,35,36)/t28-/m1/s1
InChIKeyIDSZPYXLLPBVRN-MUUNZHRXSA-N
XLogP5.99
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(8R)-13-(2,6-dimethylphenyl)-6-methyl-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246268
(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163245260
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 170402136
(11R)-12-cyclobutyl-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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;molecular hydrogen
CID 163245548
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
CID 163245777
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyrimidin-2-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667311
10-(3-tert-butylphenyl)-6-(2,6-dimethylphenyl)-12-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;ethane;molecular hydrogen
CID 163244949
6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-(2,2,2-trifluoroethyl)-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 163245140
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667413
tert-butyl 12-(2,6-dimethylphenyl)-2,8,8-trioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene-18-carboxylate
CID 170667455
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-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;hydrochloride
CID 169101970

Frequently Asked Questions

What is the IUPAC name of (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one?
The IUPAC name of (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one (CID 170667387) is (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one.
What is the SMILES notation for (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one?
The canonical SMILES for (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3cc(C(C)(C)C)ccc3[C@H]1CO2.
What is the InChIKey of (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one?
The InChIKey is IDSZPYXLLPBVRN-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-20-8-6-9-21(2)30(20)27-18-29-35-32(34-27)36-42(39,40)25-11-7-10-23(17-25)31(38)37-15-14-22-16-24(33(3,4)5)12-13-26(22)28(37)19-41-29/h6-13,16-18,28H,14-15,19H2,1-5H3,(H,34,35,36)/t28-/m1/s1.
What are the key properties of (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one?
(12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one has a molecular weight of 582.73 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-tert-butyl-17-(2,6-dimethylphenyl)-21,21-dioxo-14-oxa-21λ6-thia-3,18,20,27-tetrazapentacyclo[20.3.1.115,19.03,12.06,11]heptacosa-1(26),6(11),7,9,15(27),16,18,22,24-nonaen-2-one is sourced from PubChem (CID 170667387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).