(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one

C18H19NO3S — CID 130387349

IUPAC(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one
SMILESCOc1c(O)ccc2c1C(=O)N1CCc3sc(C)cc3[C@@H]1CC2
InChIInChI=1S/C18H19NO3S/c1-10-9-12-13-5-3-11-4-6-14(20)17(22-2)16(11)18(21)19(13)8-7-15(12)23-10/h4,6,9,13,20H,3,5,7-8H2,1-2H3/t13-/m0/s1
InChIKeyCMKSZEYYWQDBPE-ZDUSSCGKSA-N
MW329.42 g/mol
LogP3.46
Rot. Bonds1

About (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one

(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one (PubChem CID 130387349) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one.

Molecular Properties

Compound Name(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one
PubChem CID130387349
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one
SMILESCOc1c(O)ccc2c1C(=O)N1CCc3sc(C)cc3[C@@H]1CC2
InChIInChI=1S/C18H19NO3S/c1-10-9-12-13-5-3-11-4-6-14(20)17(22-2)16(11)18(21)19(13)8-7-15(12)23-10/h4,6,9,13,20H,3,5,7-8H2,1-2H3/t13-/m0/s1
InChIKeyCMKSZEYYWQDBPE-ZDUSSCGKSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one?
The IUPAC name of (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one (CID 130387349) is (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one.
What is the SMILES notation for (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one?
The canonical SMILES for (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one is COc1c(O)ccc2c1C(=O)N1CCc3sc(C)cc3[C@@H]1CC2.
What is the InChIKey of (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one?
The InChIKey is CMKSZEYYWQDBPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-10-9-12-13-5-3-11-4-6-14(20)17(22-2)16(11)18(21)19(13)8-7-15(12)23-10/h4,6,9,13,20H,3,5,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one?
(11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one has a molecular weight of 329.42 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-hydroxy-4-methoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-2-one is sourced from PubChem (CID 130387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).