(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C21H27NO2S — CID 72699813

IUPAC(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CCC(C)C)cc3CN1CC2
InChIInChI=1S/C21H27NO2S/c1-13(2)4-5-16-8-15-12-22-7-6-14-9-20(24-3)19(23)10-17(14)18(22)11-21(15)25-16/h8-10,13,18,23H,4-7,11-12H2,1-3H3/t18-/m0/s1
InChIKeyHSNYXCLIIFCSNB-SFHVURJKSA-N
MW357.52 g/mol
LogP4.71
Rot. Bonds4

About (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699813) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699813
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CCC(C)C)cc3CN1CC2
InChIInChI=1S/C21H27NO2S/c1-13(2)4-5-16-8-15-12-22-7-6-14-9-20(24-3)19(23)10-17(14)18(22)11-21(15)25-16/h8-10,13,18,23H,4-7,11-12H2,1-3H3/t18-/m0/s1
InChIKeyHSNYXCLIIFCSNB-SFHVURJKSA-N
XLogP4.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699813) is (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1Cc3sc(CCC(C)C)cc3CN1CC2.
What is the InChIKey of (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is HSNYXCLIIFCSNB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-13(2)4-5-16-8-15-12-22-7-6-14-9-20(24-3)19(23)10-17(14)18(22)11-21(15)25-16/h8-10,13,18,23H,4-7,11-12H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 357.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-14-(3-methylbutyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).