ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate

C23H29NO7S2 — CID 25136449

IUPACethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2S[C@@H]3CCO[C@]3(C)N21
InChIInChI=1S/C23H29NO7S2/c1-5-28-18(25)17-16-19(29-6-2)31-21(26)23(16,33(27)14-9-7-13(3)8-10-14)20-24(17)22(4)15(32-20)11-12-30-22/h7-10,15-17,19-20H,5-6,11-12H2,1-4H3/t15-,16-,17-,19+,20+,22+,23-,33+/m1/s1
InChIKeyDBBZPSOIPHLMSM-ZGJNZDQSSA-N
MW495.62 g/mol
LogP2.20
Rot. Bonds6

About ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate

ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate (PubChem CID 25136449) has the molecular formula C23H29NO7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate
PubChem CID25136449
Molecular FormulaC23H29NO7S2
Molecular Weight495.62 g/mol
Exact Mass495.14
IUPAC Nameethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2S[C@@H]3CCO[C@]3(C)N21
InChIInChI=1S/C23H29NO7S2/c1-5-28-18(25)17-16-19(29-6-2)31-21(26)23(16,33(27)14-9-7-13(3)8-10-14)20-24(17)22(4)15(32-20)11-12-30-22/h7-10,15-17,19-20H,5-6,11-12H2,1-4H3/t15-,16-,17-,19+,20+,22+,23-,33+/m1/s1
InChIKeyDBBZPSOIPHLMSM-ZGJNZDQSSA-N
XLogP2.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate?
The IUPAC name of ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate (CID 25136449) is ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate.
What is the SMILES notation for ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate?
The canonical SMILES for ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@@H](OCC)OC(=O)[C@]2([S@@](=O)c2ccc(C)cc2)[C@@H]2S[C@@H]3CCO[C@]3(C)N21.
What is the InChIKey of ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate?
The InChIKey is DBBZPSOIPHLMSM-ZGJNZDQSSA-N. The full InChI is InChI=1S/C23H29NO7S2/c1-5-28-18(25)17-16-19(29-6-2)31-21(26)23(16,33(27)14-9-7-13(3)8-10-14)20-24(17)22(4)15(32-20)11-12-30-22/h7-10,15-17,19-20H,5-6,11-12H2,1-4H3/t15-,16-,17-,19+,20+,22+,23-,33+/m1/s1.
What are the key properties of ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate?
ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R,8S,9S,12S,13R,14R)-12-ethoxy-2-methyl-9-[(S)-(4-methylphenyl)sulfinyl]-10-oxo-3,11-dioxa-7-thia-1-azatetracyclo[6.6.0.02,6.09,13]tetradecane-14-carboxylate is sourced from PubChem (CID 25136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).