Candeptin

Synopsis, Chemistry

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2 API Suppliers, 2 USDMF

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2 Dossiers, 2 FDA Orange Book

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Also known as:

Molecular Formula

C₅₉H₈₄N₂O₁₈

Molecular Weight

1109.3 g/mol

InChI Key

OPGSFDUODIJJGF-OPBPSKILSA-N

(23E,25E,27E,29E,31E,33E,35E)-22-{[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid is a natural product found in Streptomyces albidoflavus, Streptomyces griseus, and Streptomyces levoris with data available.

1 2D Structure

Candeptin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid

2.1.2 InChI

InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38?,43?,44?,45?,47?,48?,50?,51?,53?,54-,55-,56?,57?,59+/m1/s1

2.1.3 InChI Key

OPGSFDUODIJJGF-OPBPSKILSA-N

2.1.4 Canonical SMILES

CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O

2.1.5 Isomeric SMILES

CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)O[C@H]3C([C@@H]([C@@H](C(O3)C)O)N)O

2.2 Create Date

2008-07-09

3 Chemical and Physical Properties

Molecular Formula	C₅₉H₈₄N₂O₁₈
Molecular Weight	1109.3 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	10
Exact Mass	1108.57191383 g/mol
Monoisotopic Mass	1108.57191383 g/mol
Topological Polar Surface Area	364 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2130
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1