4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid

C46H22O18 — CID 169313111

IUPAC4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c8c(=O)c9c(O)cc(O)c%10c3c4c(c56)c(c87)c9%10)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C46H22O18/c1-63-45(61)17-7-13(2-4-14(17)43(57)58)40(54)12-3-5-15(16(6-12)44(59)60)46(62)64-25-11-24(53)32-37-33(25)28-20(49)10-23(52)31-36(28)38-34-26(18(47)8-21(50)29(34)41(31)55)27-19(48)9-22(51)30(42(32)56)35(27)39(37)38/h2-11,47-53H,1H3,(H,57,58)(H,59,60)
InChIKeyXMVKWJFXDKTMHO-UHFFFAOYSA-N
MW862.66 g/mol
LogP5.80
Rot. Bonds7

About 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid

4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (PubChem CID 169313111) has the molecular formula C46H22O18 and a molecular weight of 862.66 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
PubChem CID169313111
Molecular FormulaC46H22O18
Molecular Weight862.66 g/mol
Exact Mass862.08
IUPAC Name4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c8c(=O)c9c(O)cc(O)c%10c3c4c(c56)c(c87)c9%10)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C46H22O18/c1-63-45(61)17-7-13(2-4-14(17)43(57)58)40(54)12-3-5-15(16(6-12)44(59)60)46(62)64-25-11-24(53)32-37-33(25)28-20(49)10-23(52)31-36(28)38-34-26(18(47)8-21(50)29(34)41(31)55)27-19(48)9-22(51)30(42(32)56)35(27)39(37)38/h2-11,47-53H,1H3,(H,57,58)(H,59,60)
InChIKeyXMVKWJFXDKTMHO-UHFFFAOYSA-N
XLogP5.80
TPSA320.02 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.66
LogP ≤ 55.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid with MolForge

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Related Compounds

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 169313113
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (CID 169313111) is 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c8c(=O)c9c(O)cc(O)c%10c3c4c(c56)c(c87)c9%10)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The InChIKey is XMVKWJFXDKTMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22O18/c1-63-45(61)17-7-13(2-4-14(17)43(57)58)40(54)12-3-5-15(16(6-12)44(59)60)46(62)64-25-11-24(53)32-37-33(25)28-20(49)10-23(52)31-36(28)38-34-26(18(47)8-21(50)29(34)41(31)55)27-19(48)9-22(51)30(42(32)56)35(27)39(37)38/h2-11,47-53H,1H3,(H,57,58)(H,59,60).
What are the key properties of 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid has a molecular weight of 862.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 169313111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).