methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

C21H27NO8S2 — CID 86750110

IUPACmethyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSC(C)c2c(O)cc(OC)c(C)c2C(=O)O[C@H](OC(C)=O)CCC(=S)N1
InChIInChI=1S/C21H27NO8S2/c1-10-15(27-4)8-14(24)19-11(2)32-9-13(20(25)28-5)22-16(31)6-7-17(29-12(3)23)30-21(26)18(10)19/h8,11,13,17,24H,6-7,9H2,1-5H3,(H,22,31)/t11?,13-,17-/m0/s1
InChIKeyWHSIGHGOINXADA-ORDNVLEOSA-N
MW485.58 g/mol
LogP2.80
Rot. Bonds3

About methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (PubChem CID 86750110) has the molecular formula C21H27NO8S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
PubChem CID86750110
Molecular FormulaC21H27NO8S2
Molecular Weight485.58 g/mol
Exact Mass485.12
IUPAC Namemethyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSC(C)c2c(O)cc(OC)c(C)c2C(=O)O[C@H](OC(C)=O)CCC(=S)N1
InChIInChI=1S/C21H27NO8S2/c1-10-15(27-4)8-14(24)19-11(2)32-9-13(20(25)28-5)22-16(31)6-7-17(29-12(3)23)30-21(26)18(10)19/h8,11,13,17,24H,6-7,9H2,1-5H3,(H,22,31)/t11?,13-,17-/m0/s1
InChIKeyWHSIGHGOINXADA-ORDNVLEOSA-N
XLogP2.80
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The IUPAC name of methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (CID 86750110) is methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.
What is the SMILES notation for methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The canonical SMILES for methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is COC(=O)[C@@H]1CSC(C)c2c(O)cc(OC)c(C)c2C(=O)O[C@H](OC(C)=O)CCC(=S)N1.
What is the InChIKey of methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The InChIKey is WHSIGHGOINXADA-ORDNVLEOSA-N. The full InChI is InChI=1S/C21H27NO8S2/c1-10-15(27-4)8-14(24)19-11(2)32-9-13(20(25)28-5)22-16(31)6-7-17(29-12(3)23)30-21(26)18(10)19/h8,11,13,17,24H,6-7,9H2,1-5H3,(H,22,31)/t11?,13-,17-/m0/s1.
What are the key properties of methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is sourced from PubChem (CID 86750110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).