(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol

C22H29NO2S — CID 130387333

IUPAC(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1CCc3sc(CC(C)C)cc3CN1CC2C
InChIInChI=1S/C22H29NO2S/c1-13(2)7-16-8-15-12-23-11-14(3)17-10-21(25-4)20(24)9-18(17)19(23)5-6-22(15)26-16/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3/t14?,19-/m0/s1
InChIKeyDYGWEEUIYOLVOF-PKDNWHCCSA-N
MW371.55 g/mol
LogP5.27
Rot. Bonds3

About (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 130387333) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID130387333
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1CCc3sc(CC(C)C)cc3CN1CC2C
InChIInChI=1S/C22H29NO2S/c1-13(2)7-16-8-15-12-23-11-14(3)17-10-21(25-4)20(24)9-18(17)19(23)5-6-22(15)26-16/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3/t14?,19-/m0/s1
InChIKeyDYGWEEUIYOLVOF-PKDNWHCCSA-N
XLogP5.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Related Compounds

(1S)-14-(2-hydroxyethyl)-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387344
(1S)-14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387387
(11S)-4-methoxy-14-(2-methylpropyl)-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-5-ol
CID 130387328
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079
14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123253556
(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 118717797
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2S,3S,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272814

Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol (CID 130387333) is (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1CCc3sc(CC(C)C)cc3CN1CC2C.
What is the InChIKey of (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is DYGWEEUIYOLVOF-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-13(2)7-16-8-15-12-23-11-14(3)17-10-21(25-4)20(24)9-18(17)19(23)5-6-22(15)26-16/h8-10,13-14,19,24H,5-7,11-12H2,1-4H3/t14?,19-/m0/s1.
What are the key properties of (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 371.55 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-8-methyl-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 130387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).