(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C58H84N2O18 — CID 118689559

IUPAC(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
InChIInChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54-,55?,57+,58?/m1/s1
InChIKeyIDWJWYPAJJDASX-ZIBKQOJNSA-N
MW1097.31 g/mol
LogP3.32
Rot. Bonds10

About (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 118689559) has the molecular formula C58H84N2O18 and a molecular weight of 1097.31 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
PubChem CID118689559
Molecular FormulaC58H84N2O18
Molecular Weight1097.31 g/mol
Exact Mass1096.57
IUPAC Name(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
InChIInChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54-,55?,57+,58?/m1/s1
InChIKeyIDWJWYPAJJDASX-ZIBKQOJNSA-N
XLogP3.32
TPSA359.54 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.31
LogP ≤ 53.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 118689559) is (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The InChIKey is IDWJWYPAJJDASX-ZIBKQOJNSA-N. The full InChI is InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54-,55?,57+,58?/m1/s1.
What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-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,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1097.31 g/mol, XLogP of 3.32, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 118689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).