(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

C21H27NO2S — CID 130387328

IUPAC(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
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CC(C)C)cc3[C@@H]1CC2
InChIInChI=1S/C21H27NO2S/c1-13(2)10-15-11-16-18-6-4-14-5-7-19(23)21(24-3)17(14)12-22(18)9-8-20(16)25-15/h5,7,11,13,18,23H,4,6,8-10,12H2,1-3H3/t18-/m0/s1
InChIKeyFOSRZGVNAPITPC-SFHVURJKSA-N
MW357.52 g/mol
LogP4.71
Rot. Bonds3

About (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

(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 (PubChem CID 130387328) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130387328
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(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
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CC(C)C)cc3[C@@H]1CC2
InChIInChI=1S/C21H27NO2S/c1-13(2)10-15-11-16-18-6-4-14-5-7-19(23)21(24-3)17(14)12-22(18)9-8-20(16)25-15/h5,7,11,13,18,23H,4,6,8-10,12H2,1-3H3/t18-/m0/s1
InChIKeyFOSRZGVNAPITPC-SFHVURJKSA-N
XLogP4.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(O)ccc2c1CN1CCc3sc(CC(C)C)cc3[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is FOSRZGVNAPITPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-13(2)10-15-11-16-18-6-4-14-5-7-19(23)21(24-3)17(14)12-22(18)9-8-20(16)25-15/h5,7,11,13,18,23H,4,6,8-10,12H2,1-3H3/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.52 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130387328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).