2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid

C68H60N4O20 — CID 101393585

IUPAC2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid
SMILESCOC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3cc(C(=O)OC)cc(-c5cc(C(=O)OC)cc(C)n5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)n2)c1
InChIInChI=1S/C68H60N4O20/c1-33-7-47(65(83)87-3)27-53(69-33)55-29-49(67(85)89-5)25-51(71-55)31-91-63-43-13-37(19-59(77)78)14-44(63)22-40-10-36(18-58(75)76)12-42(62(40)82)24-46-16-38(20-60(79)80)15-45(23-41-11-35(17-57(73)74)9-39(21-43)61(41)81)64(46)92-32-52-26-50(68(86)90-6)30-56(72-52)54-28-48(66(84)88-4)8-34(2)70-54/h7-16,25-30,81-82H,17-24,31-32H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyCDYHVLLGFDDBFL-UHFFFAOYSA-N
MW1253.24 g/mol
LogP8.12
Rot. Bonds20

About 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid

2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid (PubChem CID 101393585) has the molecular formula C68H60N4O20 and a molecular weight of 1253.24 g/mol. Its IUPAC name is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid.

Molecular Properties

Compound Name2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid
PubChem CID101393585
Molecular FormulaC68H60N4O20
Molecular Weight1253.24 g/mol
Exact Mass1252.38
IUPAC Name2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid
SMILESCOC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3cc(C(=O)OC)cc(-c5cc(C(=O)OC)cc(C)n5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)n2)c1
InChIInChI=1S/C68H60N4O20/c1-33-7-47(65(83)87-3)27-53(69-33)55-29-49(67(85)89-5)25-51(71-55)31-91-63-43-13-37(19-59(77)78)14-44(63)22-40-10-36(18-58(75)76)12-42(62(40)82)24-46-16-38(20-60(79)80)15-45(23-41-11-35(17-57(73)74)9-39(21-43)61(41)81)64(46)92-32-52-26-50(68(86)90-6)30-56(72-52)54-28-48(66(84)88-4)8-34(2)70-54/h7-16,25-30,81-82H,17-24,31-32H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyCDYHVLLGFDDBFL-UHFFFAOYSA-N
XLogP8.12
TPSA364.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.24
LogP ≤ 58.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid with MolForge

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Related Compounds

2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid
CID 46229433
methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzoate
CID 101246536
methyl 2-(methoxymethyl)-6-methylpyridine-4-carboxylate
CID 118905736
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
CID 141487204
ethyl 4-[11,23-ditert-butyl-17-(4-ethoxy-4-oxobutanoyl)-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-4-oxobutanoate
CID 101393582
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 2-(cyanomethyl)-6-methylpyridine-4-carboxylate
CID 55267491
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
CID 22282550
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895

Frequently Asked Questions

What is the IUPAC name of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid?
The IUPAC name of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid (CID 101393585) is 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid.
What is the SMILES notation for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid?
The canonical SMILES for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid is COC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(COc3c4cc(CC(=O)O)cc3Cc3cc(CC(=O)O)cc(c3O)Cc3cc(CC(=O)O)cc(c3OCc3cc(C(=O)OC)cc(-c5cc(C(=O)OC)cc(C)n5)n3)Cc3cc(CC(=O)O)cc(c3O)C4)n2)c1.
What is the InChIKey of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid?
The InChIKey is CDYHVLLGFDDBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N4O20/c1-33-7-47(65(83)87-3)27-53(69-33)55-29-49(67(85)89-5)25-51(71-55)31-91-63-43-13-37(19-59(77)78)14-44(63)22-40-10-36(18-58(75)76)12-42(62(40)82)24-46-16-38(20-60(79)80)15-45(23-41-11-35(17-57(73)74)9-39(21-43)61(41)81)64(46)92-32-52-26-50(68(86)90-6)30-56(72-52)54-28-48(66(84)88-4)8-34(2)70-54/h7-16,25-30,81-82H,17-24,31-32H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid?
2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid has a molecular weight of 1253.24 g/mol, XLogP of 8.12, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11,17,23-tris(carboxymethyl)-26,28-dihydroxy-25,27-bis[[4-methoxycarbonyl-6-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]acetic acid is sourced from PubChem (CID 101393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).