methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate

C21H29NO6S2 — CID 11396909

IUPACmethyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=S)N1
InChIInChI=1S/C21H29NO6S2/c1-13-17(26-2)10-16(23)14-11-30-12-15(20(24)27-3)22-18(29)8-6-4-5-7-9-28-21(25)19(13)14/h10,15,23H,4-9,11-12H2,1-3H3,(H,22,29)/t15-/m0/s1
InChIKeyZUYPRTQSVKLTFL-HNNXBMFYSA-N
MW455.60 g/mol
LogP3.52
Rot. Bonds2

About methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate

methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate (PubChem CID 11396909) has the molecular formula C21H29NO6S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate
PubChem CID11396909
Molecular FormulaC21H29NO6S2
Molecular Weight455.60 g/mol
Exact Mass455.14
IUPAC Namemethyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=S)N1
InChIInChI=1S/C21H29NO6S2/c1-13-17(26-2)10-16(23)14-11-30-12-15(20(24)27-3)22-18(29)8-6-4-5-7-9-28-21(25)19(13)14/h10,15,23H,4-9,11-12H2,1-3H3,(H,22,29)/t15-/m0/s1
InChIKeyZUYPRTQSVKLTFL-HNNXBMFYSA-N
XLogP3.52
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate 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 methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate?
The IUPAC name of methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate (CID 11396909) is methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=S)N1.
What is the InChIKey of methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate?
The InChIKey is ZUYPRTQSVKLTFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29NO6S2/c1-13-17(26-2)10-16(23)14-11-30-12-15(20(24)27-3)22-18(29)8-6-4-5-7-9-28-21(25)19(13)14/h10,15,23H,4-9,11-12H2,1-3H3,(H,22,29)/t15-/m0/s1.
What are the key properties of methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate?
methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-20-hydroxy-18-methoxy-17-methyl-15-oxo-7-sulfanylidene-14-oxa-3-thia-6-azabicyclo[14.4.0]icosa-1(16),17,19-triene-5-carboxylate is sourced from PubChem (CID 11396909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).