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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 149370-53-6

Molecular Formula

C₈₁H₁₃₂N₂O₃₀

Molecular Weight

1613.9 g/mol

InChI Key

HVEXHKVEVSLPCL-PYVCBIJDSA-N

1 2D Structure

Meleumycin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate;[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

2.1.2 InChI

InChI=1S/C41H67NO15.C40H65NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2;1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3;12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b14-13+,17-15+;13-12+,16-14+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-;22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m11/s1

2.1.3 InChI Key

HVEXHKVEVSLPCL-PYVCBIJDSA-N

2.1.4 Canonical SMILES

CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C.CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)OC(=O)C)C)O)C)CC=O)C)C

2.1.5 Isomeric SMILES

CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C.CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149370-53-6

2.3 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₈₁H₁₃₂N₂O₃₀
Molecular Weight	1613.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	27
Exact Mass	1612.88649080 g/mol
Monoisotopic Mass	1612.88649080 g/mol
Topological Polar Surface Area	412 Å²
Heavy Atom Count	113
Formal Charge	0
Complexity	2700
Isotope Atom Count	0
Defined Atom Stereocenter Count	32
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2