ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate

C35H37NO6S — CID 10531624

IUPACethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(OC(=S)Oc2ccccc2)C[C@@H]2[C@@H]3Cc4cc(OC)ccc4[C@]2(C[C@H](C)C3)N(Cc2ccccc2)C1=O
InChIInChI=1S/C35H37NO6S/c1-4-40-32(38)35(42-33(43)41-27-13-9-6-10-14-27)21-30-25-17-23(2)20-34(30,29-16-15-28(39-3)19-26(29)18-25)36(31(35)37)22-24-11-7-5-8-12-24/h5-16,19,23,25,30H,4,17-18,20-22H2,1-3H3/t23-,25+,30-,34+,35?/m1/s1
InChIKeyMYLAUPDHZJKPCN-LCTHUECTSA-N
MW599.75 g/mol
LogP6.22
Rot. Bonds7

About ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate

ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 10531624) has the molecular formula C35H37NO6S and a molecular weight of 599.75 g/mol. Its IUPAC name is ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
PubChem CID10531624
Molecular FormulaC35H37NO6S
Molecular Weight599.75 g/mol
Exact Mass599.23
IUPAC Nameethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(OC(=S)Oc2ccccc2)C[C@@H]2[C@@H]3Cc4cc(OC)ccc4[C@]2(C[C@H](C)C3)N(Cc2ccccc2)C1=O
InChIInChI=1S/C35H37NO6S/c1-4-40-32(38)35(42-33(43)41-27-13-9-6-10-14-27)21-30-25-17-23(2)20-34(30,29-16-15-28(39-3)19-26(29)18-25)36(31(35)37)22-24-11-7-5-8-12-24/h5-16,19,23,25,30H,4,17-18,20-22H2,1-3H3/t23-,25+,30-,34+,35?/m1/s1
InChIKeyMYLAUPDHZJKPCN-LCTHUECTSA-N
XLogP6.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate (CID 10531624) is ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)C1(OC(=S)Oc2ccccc2)C[C@@H]2[C@@H]3Cc4cc(OC)ccc4[C@]2(C[C@H](C)C3)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is MYLAUPDHZJKPCN-LCTHUECTSA-N. The full InChI is InChI=1S/C35H37NO6S/c1-4-40-32(38)35(42-33(43)41-27-13-9-6-10-14-27)21-30-25-17-23(2)20-34(30,29-16-15-28(39-3)19-26(29)18-25)36(31(35)37)22-24-11-7-5-8-12-24/h5-16,19,23,25,30H,4,17-18,20-22H2,1-3H3/t23-,25+,30-,34+,35?/m1/s1.
What are the key properties of ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 599.75 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 10531624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).