(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate

C48H54N4O9S2 — CID 139073528

IUPAC(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1.O
InChIInChI=1S/2C24H26N2O4S.H2O/c2*1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22;/h2*5-12,18-19H,13-14H2,1-4H3;1H2/t2*18-,19+;/m10./s1
InChIKeyKJAGVEFEDGRJOE-XGJUYTAOSA-N
MW895.11 g/mol
LogP6.02
Rot. Bonds4

About (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate

(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate (PubChem CID 139073528) has the molecular formula C48H54N4O9S2 and a molecular weight of 895.11 g/mol. Its IUPAC name is (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate.

Molecular Properties

Compound Name(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate
PubChem CID139073528
Molecular FormulaC48H54N4O9S2
Molecular Weight895.11 g/mol
Exact Mass894.33
IUPAC Name(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1.O
InChIInChI=1S/2C24H26N2O4S.H2O/c2*1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22;/h2*5-12,18-19H,13-14H2,1-4H3;1H2/t2*18-,19+;/m10./s1
InChIKeyKJAGVEFEDGRJOE-XGJUYTAOSA-N
XLogP6.02
TPSA168.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.11
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate with MolForge

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Related Compounds

(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
CID 139073530
[(11S,15R)-12-ethyl-8,16,16-trimethyl-9-oxo-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-13-yl] 4-methylbenzenesulfonate
CID 54585274
(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)
CID 139073524
9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
CID 162907654
(3S)-3-hydroxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 57340431
(1S,2R,15R,16R)-1,11,14,14,19-pentamethyl-13,27-dioxa-11,19-diazaheptacyclo[14.11.2.02,15.03,12.05,10.017,26.020,25]nonacosa-3(12),5,7,9,17(26),20,22,24-octaene-4,18-dione
CID 162921841
(1S,2S,15R,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
CID 162883650
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
3-hydroxy-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
CID 15329366
4,9-dimethyl-2-(4-methylphenyl)sulfonylpyrido[3,4-b]indol-1-one
CID 102516278
3,5-dimethyl-3H-furo[3,2-c]quinoline-2,4-dione
CID 13329306
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]quinolin-2-one
CID 55755455

Frequently Asked Questions

What is the IUPAC name of (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate?
The IUPAC name of (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate (CID 139073528) is (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate.
What is the SMILES notation for (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate?
The canonical SMILES for (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate is Cc1ccc(S(=O)(=O)N2C[C@@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3C2)cc1.O.
What is the InChIKey of (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate?
The InChIKey is KJAGVEFEDGRJOE-XGJUYTAOSA-N. The full InChI is InChI=1S/2C24H26N2O4S.H2O/c2*1-15-9-11-16(12-10-15)31(28,29)26-13-18-19(14-26)24(2,3)30-22-17-7-5-6-8-20(17)25(4)23(27)21(18)22;/h2*5-12,18-19H,13-14H2,1-4H3;1H2/t2*18-,19+;/m10./s1.
What are the key properties of (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate?
(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate has a molecular weight of 895.11 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate is sourced from PubChem (CID 139073528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).