(15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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

C37H48N4O3S — CID 174170119

IUPAC(15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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)C1C[C@@H](CN(C3CC4(CCCCC4)C3)C[C@@H]1CC(C)C)O2
InChIInChI=1S/C37H48N4O3S/c1-24(2)16-28-22-41(29-20-37(21-29)14-6-5-7-15-37)23-30-18-32(28)27-12-9-13-31(17-27)45(42,43)40-36-38-33(19-34(39-36)44-30)35-25(3)10-8-11-26(35)4/h8-13,17,19,24,28-30,32H,5-7,14-16,18,20-23H2,1-4H3,(H,38,39,40)/t28-,30-,32?/m0/s1
InChIKeyCCTBLXSMKGDLSV-KHHFXIDFSA-N
MW628.88 g/mol
LogP7.89
Rot. Bonds4

About (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 174170119) has the molecular formula C37H48N4O3S and a molecular weight of 628.88 g/mol. Its IUPAC name is (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 CID174170119
Molecular FormulaC37H48N4O3S
Molecular Weight628.88 g/mol
Exact Mass628.34
IUPAC Name(15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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)C1C[C@@H](CN(C3CC4(CCCCC4)C3)C[C@@H]1CC(C)C)O2
InChIInChI=1S/C37H48N4O3S/c1-24(2)16-28-22-41(29-20-37(21-29)14-6-5-7-15-37)23-30-18-32(28)27-12-9-13-31(17-27)45(42,43)40-36-38-33(19-34(39-36)44-30)35-25(3)10-8-11-26(35)4/h8-13,17,19,24,28-30,32H,5-7,14-16,18,20-23H2,1-4H3,(H,38,39,40)/t28-,30-,32?/m0/s1
InChIKeyCCTBLXSMKGDLSV-KHHFXIDFSA-N
XLogP7.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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

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

Launch Full Analysis

Related Compounds

(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
(15S)-17-cyclohexyl-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 174168486
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416294
(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
(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416092
(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
17-benzyl-11-(2,6-dimethylphenyl)-20-(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 174169279
(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
(2S)-3-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol
CID 170413731
(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
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N,N-dimethylcyclobutan-1-amine
CID 170413374
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170419522

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 174170119) is (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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)C1C[C@@H](CN(C3CC4(CCCCC4)C3)C[C@@H]1CC(C)C)O2.
What is the InChIKey of (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 CCTBLXSMKGDLSV-KHHFXIDFSA-N. The full InChI is InChI=1S/C37H48N4O3S/c1-24(2)16-28-22-41(29-20-37(21-29)14-6-5-7-15-37)23-30-18-32(28)27-12-9-13-31(17-27)45(42,43)40-36-38-33(19-34(39-36)44-30)35-25(3)10-8-11-26(35)4/h8-13,17,19,24,28-30,32H,5-7,14-16,18,20-23H2,1-4H3,(H,38,39,40)/t28-,30-,32?/m0/s1.
What are the key properties of (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 628.88 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-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 174170119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).