(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C59H84N2O17 — CID 134174371

IUPAC(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESCC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
InChIInChI=1S/C59H84N2O17/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(76-54-32-48(61)56(71)39(4)75-54)31-52-55(58(72)73)51(69)35-59(74,78-52)34-46(66)29-45(65)28-44(64)27-42(62)19-17-20-43(63)30-53(70)77-57(36)38(3)26-37(2)49(67)33-50(68)40-22-24-41(60)25-23-40/h5-16,18,21-25,36-39,44-49,51-52,54-57,64-67,69,71,74H,17,19-20,26-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t36?,37?,38?,39-,44?,45?,46?,47?,48-,49?,51?,52?,54+,55?,56-,57?,59?/m1/s1
InChIKeyQSKVCGNGAQGJPH-WRZWNSFCSA-N
MW1093.32 g/mol
LogP4.80
Rot. Bonds10

About (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 134174371) has the molecular formula C59H84N2O17 and a molecular weight of 1093.32 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

Compound Name(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
PubChem CID134174371
Molecular FormulaC59H84N2O17
Molecular Weight1093.32 g/mol
Exact Mass1092.58
IUPAC Name(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESCC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
InChIInChI=1S/C59H84N2O17/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(76-54-32-48(61)56(71)39(4)75-54)31-52-55(58(72)73)51(69)35-59(74,78-52)34-46(66)29-45(65)28-44(64)27-42(62)19-17-20-43(63)30-53(70)77-57(36)38(3)26-37(2)49(67)33-50(68)40-22-24-41(60)25-23-40/h5-16,18,21-25,36-39,44-49,51-52,54-57,64-67,69,71,74H,17,19-20,26-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t36?,37?,38?,39-,44?,45?,46?,47?,48-,49?,51?,52?,54+,55?,56-,57?,59?/m1/s1
InChIKeyQSKVCGNGAQGJPH-WRZWNSFCSA-N
XLogP4.80
TPSA336.15 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.32
LogP ≤ 54.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 134174371) is (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.
What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O.
What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The InChIKey is QSKVCGNGAQGJPH-WRZWNSFCSA-N. The full InChI is InChI=1S/C59H84N2O17/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(76-54-32-48(61)56(71)39(4)75-54)31-52-55(58(72)73)51(69)35-59(74,78-52)34-46(66)29-45(65)28-44(64)27-42(62)19-17-20-43(63)30-53(70)77-57(36)38(3)26-37(2)49(67)33-50(68)40-22-24-41(60)25-23-40/h5-16,18,21-25,36-39,44-49,51-52,54-57,64-67,69,71,74H,17,19-20,26-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t36?,37?,38?,39-,44?,45?,46?,47?,48-,49?,51?,52?,54+,55?,56-,57?,59?/m1/s1.
What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1093.32 g/mol, XLogP of 4.80, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 134174371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).