methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate

C20H27NO6S2 — CID 11236056

IUPACmethyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCC(=S)N1
InChIInChI=1S/C20H27NO6S2/c1-12-16(25-2)9-15(22)13-10-29-11-14(19(23)26-3)21-17(28)7-5-4-6-8-27-20(24)18(12)13/h9,14,22H,4-8,10-11H2,1-3H3,(H,21,28)/t14-/m0/s1
InChIKeyDMXQRUBFCVRYDK-AWEZNQCLSA-N
MW441.57 g/mol
LogP3.13
Rot. Bonds2

About methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate

methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate (PubChem CID 11236056) has the molecular formula C20H27NO6S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
PubChem CID11236056
Molecular FormulaC20H27NO6S2
Molecular Weight441.57 g/mol
Exact Mass441.13
IUPAC Namemethyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCC(=S)N1
InChIInChI=1S/C20H27NO6S2/c1-12-16(25-2)9-15(22)13-10-29-11-14(19(23)26-3)21-17(28)7-5-4-6-8-27-20(24)18(12)13/h9,14,22H,4-8,10-11H2,1-3H3,(H,21,28)/t14-/m0/s1
InChIKeyDMXQRUBFCVRYDK-AWEZNQCLSA-N
XLogP3.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate?
The IUPAC name of methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate (CID 11236056) is methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCC(=S)N1.
What is the InChIKey of methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate?
The InChIKey is DMXQRUBFCVRYDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27NO6S2/c1-12-16(25-2)9-15(22)13-10-29-11-14(19(23)26-3)21-17(28)7-5-4-6-8-27-20(24)18(12)13/h9,14,22H,4-8,10-11H2,1-3H3,(H,21,28)/t14-/m0/s1.
What are the key properties of methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate?
methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate is sourced from PubChem (CID 11236056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).