methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate

C19H25NO7S — CID 10409359

IUPACmethyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C19H25NO7S/c1-11-15(25-2)8-14(21)12-9-28-10-13(18(23)26-3)20-16(22)6-4-5-7-27-19(24)17(11)12/h8,13,21H,4-7,9-10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyWZWBINBVJASILX-ZDUSSCGKSA-N
MW411.48 g/mol
LogP1.94
Rot. Bonds2

About methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate

methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate (PubChem CID 10409359) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate
PubChem CID10409359
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Namemethyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C19H25NO7S/c1-11-15(25-2)8-14(21)12-9-28-10-13(18(23)26-3)20-16(22)6-4-5-7-27-19(24)17(11)12/h8,13,21H,4-7,9-10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyWZWBINBVJASILX-ZDUSSCGKSA-N
XLogP1.94
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate?
The IUPAC name of methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate (CID 10409359) is methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1.
What is the InChIKey of methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate?
The InChIKey is WZWBINBVJASILX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-11-15(25-2)8-14(21)12-9-28-10-13(18(23)26-3)20-16(22)6-4-5-7-27-19(24)17(11)12/h8,13,21H,4-7,9-10H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate?
methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxylate is sourced from PubChem (CID 10409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).