formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate

C45H20N4O12 — CID 174099671

IUPACformyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate
SMILESCc1cc2c3[nH]c(c2cc1C(=O)OC=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C\c1[nH]c(c2cc4c(cc12)C(=O)OC4=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C/3
InChIInChI=1S/C45H20N4O12/c1-15-2-17-18(3-16(15)39(51)58-14-50)32-11-34-21-6-27-28(43(55)60-42(27)54)7-22(21)36(48-34)13-38-24-9-30-29(44(56)61-45(30)57)8-23(24)37(49-38)12-35-20-5-26-25(40(52)59-41(26)53)4-19(20)33(47-35)10-31(17)46-32/h2-14,46-49H,1H3/b31-10+,32-11+,33-10-,34-11+,35-12+,36-13+,37-12+,38-13-
InChIKeyXABSQBYRKLQLLB-SJHYNZPZSA-N
MW808.67 g/mol
LogP2.79
Rot. Bonds2

About formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate

formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate (PubChem CID 174099671) has the molecular formula C45H20N4O12 and a molecular weight of 808.67 g/mol. Its IUPAC name is formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate.

Molecular Properties

Compound Nameformyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate
PubChem CID174099671
Molecular FormulaC45H20N4O12
Molecular Weight808.67 g/mol
Exact Mass808.11
IUPAC Nameformyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate
SMILESCc1cc2c3[nH]c(c2cc1C(=O)OC=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C\c1[nH]c(c2cc4c(cc12)C(=O)OC4=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C/3
InChIInChI=1S/C45H20N4O12/c1-15-2-17-18(3-16(15)39(51)58-14-50)32-11-34-21-6-27-28(43(55)60-42(27)54)7-22(21)36(48-34)13-38-24-9-30-29(44(56)61-45(30)57)8-23(24)37(49-38)12-35-20-5-26-25(40(52)59-41(26)53)4-19(20)33(47-35)10-31(17)46-32/h2-14,46-49H,1H3/b31-10+,32-11+,33-10-,34-11+,35-12+,36-13+,37-12+,38-13-
InChIKeyXABSQBYRKLQLLB-SJHYNZPZSA-N
XLogP2.79
TPSA236.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.67
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate?
The IUPAC name of formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate (CID 174099671) is formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate.
What is the SMILES notation for formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate?
The canonical SMILES for formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate is Cc1cc2c3[nH]c(c2cc1C(=O)OC=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C\c1[nH]c(c2cc4c(cc12)C(=O)OC4=O)/C=c1/[nH]/c(c2cc4c(cc12)C(=O)OC4=O)=C/3.
What is the InChIKey of formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate?
The InChIKey is XABSQBYRKLQLLB-SJHYNZPZSA-N. The full InChI is InChI=1S/C45H20N4O12/c1-15-2-17-18(3-16(15)39(51)58-14-50)32-11-34-21-6-27-28(43(55)60-42(27)54)7-22(21)36(48-34)13-38-24-9-30-29(44(56)61-45(30)57)8-23(24)37(49-38)12-35-20-5-26-25(40(52)59-41(26)53)4-19(20)33(47-35)10-31(17)46-32/h2-14,46-49H,1H3/b31-10+,32-11+,33-10-,34-11+,35-12+,36-13+,37-12+,38-13-.
What are the key properties of formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate?
formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate has a molecular weight of 808.67 g/mol, XLogP of 2.79, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate is sourced from PubChem (CID 174099671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).