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162224778 molecular structure
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(19E,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-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,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,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

ChemBase ID: 130499
Molecular Formular: C116H168N4O36
Molecular Mass: 2194.58032
Monoisotopic Mass: 2193.14382772
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC1CC2C(C(CC(O2)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C\C=C\C=C\C=C\C=C\C=C\1)C)C(C)CCC(CC(=O)c1ccc(cc1)N)O)O)O)O)O)O)O)C(=O)O)O)N)O.C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC1CC2C(C(CC(O2)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C\C=C\C=C\C=C\C=C\C=C\1)C)C(C)CCC(CC(=O)c1ccc(cc1)N)O)O)O)O)O)O)O)C(=O)O)O)N)O
Canonical SMILES:
Nc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C1C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O)C)O.Nc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C1C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O)C)O
InChI:
InChI=1S/2C58H84N2O18/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)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38;1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(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/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73);4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b2*5-4+,8-6+,9-7+,12-10-,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?;35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m11/s1
InChIKey:
RZWQQZWPVPHLSY-HJMKPVMGSA-N

Cite this record

CBID:130499 http://www.chembase.cn/molecule-130499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(19E,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-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,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,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
IUPAC Traditional name
(19E,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-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,21Z,23E,25E,27E,29E,31E)-33-{[(2R,3S,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
Synonyms
Hachimycin
PubChem SID
162224778
PubChem CID
11979956
71308313
ATC CODE
D01AA03
G01AA06
J02AA02
Chemspider ID
10153168
Wikipedia Title
Hachimycin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6724472  H Acceptors 19 
H Donor 12  LogD (pH = 5.5) 0.35704997 
LogD (pH = 7.4) 0.353922  Log P 0.36058962 
Molar Refractivity 297.0579 cm3 Polarizability 114.07004 Å3
Polar Surface Area 359.54 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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