dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

C18H21NO9S — CID 54247589

IUPACdimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1
InChIInChI=1S/C18H21NO9S/c1-25-9-4-10-11(13(20)5-9)7-29-8-12(17(23)26-2)19-15(21)6-14(18(24)27-3)28-16(10)22/h4-5,12,14,20H,6-8H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
InChIKeyQUJPLTLAQBZXIW-JSGCOSHPSA-N
MW427.43 g/mol
LogP0.39
Rot. Bonds3

About dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate

dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (PubChem CID 54247589) has the molecular formula C18H21NO9S and a molecular weight of 427.43 g/mol. Its IUPAC name is dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
PubChem CID54247589
Molecular FormulaC18H21NO9S
Molecular Weight427.43 g/mol
Exact Mass427.09
IUPAC Namedimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1
InChIInChI=1S/C18H21NO9S/c1-25-9-4-10-11(13(20)5-9)7-29-8-12(17(23)26-2)19-15(21)6-14(18(24)27-3)28-16(10)22/h4-5,12,14,20H,6-8H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
InChIKeyQUJPLTLAQBZXIW-JSGCOSHPSA-N
XLogP0.39
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate with MolForge

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Related Compounds

dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 56610338
(5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 22850868
methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
CID 74969457
(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
CID 67756103
[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
CID 22850826
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517269
methyl 5-bromo-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517248
ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate
CID 54083538
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
methyl (5R,8S)-16-hydroxy-8-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
CID 11432686

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The IUPAC name of dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate (CID 54247589) is dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate.
What is the SMILES notation for dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The canonical SMILES for dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)cc2C(=O)O[C@H](C(=O)OC)CC(=O)N1.
What is the InChIKey of dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
The InChIKey is QUJPLTLAQBZXIW-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H21NO9S/c1-25-9-4-10-11(13(20)5-9)7-29-8-12(17(23)26-2)19-15(21)6-14(18(24)27-3)28-16(10)22/h4-5,12,14,20H,6-8H2,1-3H3,(H,19,21)/t12-,14-/m0/s1.
What are the key properties of dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate?
dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate has a molecular weight of 427.43 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate is sourced from PubChem (CID 54247589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).