methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate

C36H24O6S — CID 178064807

IUPACmethyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c4c(ccc3c2)Oc2ccc3cc(-c5cccc(C(=O)OC)c5)ccc3c2S4=O)c1
InChIInChI=1S/C36H24O6S/c1-40-35(37)27-7-3-5-21(19-27)23-9-13-29-25(17-23)11-15-31-33(29)43(39)34-30-14-10-24(18-26(30)12-16-32(34)42-31)22-6-4-8-28(20-22)36(38)41-2/h3-20H,1-2H3
InChIKeyBGIREGIDOCYGCP-UHFFFAOYSA-N
MW584.65 g/mol
LogP8.17
Rot. Bonds4

About methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate

methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate (PubChem CID 178064807) has the molecular formula C36H24O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate
PubChem CID178064807
Molecular FormulaC36H24O6S
Molecular Weight584.65 g/mol
Exact Mass584.13
IUPAC Namemethyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c4c(ccc3c2)Oc2ccc3cc(-c5cccc(C(=O)OC)c5)ccc3c2S4=O)c1
InChIInChI=1S/C36H24O6S/c1-40-35(37)27-7-3-5-21(19-27)23-9-13-29-25(17-23)11-15-31-33(29)43(39)34-30-14-10-24(18-26(30)12-16-32(34)42-31)22-6-4-8-28(20-22)36(38)41-2/h3-20H,1-2H3
InChIKeyBGIREGIDOCYGCP-UHFFFAOYSA-N
XLogP8.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate?
The IUPAC name of methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate (CID 178064807) is methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate.
What is the SMILES notation for methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate?
The canonical SMILES for methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate is COC(=O)c1cccc(-c2ccc3c4c(ccc3c2)Oc2ccc3cc(-c5cccc(C(=O)OC)c5)ccc3c2S4=O)c1.
What is the InChIKey of methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate?
The InChIKey is BGIREGIDOCYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O6S/c1-40-35(37)27-7-3-5-21(19-27)23-9-13-29-25(17-23)11-15-31-33(29)43(39)34-30-14-10-24(18-26(30)12-16-32(34)42-31)22-6-4-8-28(20-22)36(38)41-2/h3-20H,1-2H3.
What are the key properties of methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate?
methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate has a molecular weight of 584.65 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[19-(3-methoxycarbonylphenyl)-2-oxo-13-oxa-2λ4-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]benzoate is sourced from PubChem (CID 178064807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).