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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as:

Molecular Formula

C₄₄H₅₅NO₁₆

Molecular Weight

853.9 g/mol

InChI Key

XIVMHSNIQAICTR-GOWIPLAUSA-N

1 2D Structure

Mac321

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,4S,7R,9S,10S,12R)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 InChI

InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)/t26?,27-,28+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

2.1.3 InChI Key

XIVMHSNIQAICTR-GOWIPLAUSA-N

2.1.4 Canonical SMILES

CCC(=O)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)C(C(C6=CC=CO6)NC(=O)OC(C)(C)C)O)C)O)C)OC(=O)C

2.1.5 Isomeric SMILES

CCC(=O)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)[C@@H](C4=C(C(C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CO6)NC(=O)OC(C)(C)C)O)C)O)C)OC(=O)C

2.2 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₅NO₁₆
Molecular Weight	853.9 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Exact Mass	853.35208467 g/mol
Monoisotopic Mass	853.35208467 g/mol
Topological Polar Surface Area	244 A^2
Heavy Atom Count	61
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1