(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

C19H23NO3S — CID 130387344

IUPAC(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
SMILESCOc1cc2c(cc1O)[C@@H]1CCc3sc(CCO)cc3CN1CC2
InChIInChI=1S/C19H23NO3S/c1-23-18-9-12-4-6-20-11-13-8-14(5-7-21)24-19(13)3-2-16(20)15(12)10-17(18)22/h8-10,16,21-22H,2-7,11H2,1H3/t16-/m0/s1
InChIKeyRMKJAYUOPALZSP-INIZCTEOSA-N
MW345.46 g/mol
LogP3.04
Rot. Bonds3

About (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

(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 (PubChem CID 130387344) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130387344
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(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
SMILESCOc1cc2c(cc1O)[C@@H]1CCc3sc(CCO)cc3CN1CC2
InChIInChI=1S/C19H23NO3S/c1-23-18-9-12-4-6-20-11-13-8-14(5-7-21)24-19(13)3-2-16(20)15(12)10-17(18)22/h8-10,16,21-22H,2-7,11H2,1H3/t16-/m0/s1
InChIKeyRMKJAYUOPALZSP-INIZCTEOSA-N
XLogP3.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123619961
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
(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
5,14-dimethoxy-15-oxa-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123274771
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
CID 166932839
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)[C@@H]1CCc3sc(CCO)cc3CN1CC2.
What is the InChIKey of (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?
The InChIKey is RMKJAYUOPALZSP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-23-18-9-12-4-6-20-11-13-8-14(5-7-21)24-19(13)3-2-16(20)15(12)10-17(18)22/h8-10,16,21-22H,2-7,11H2,1H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130387344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).