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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₆₀H₈₈N₂O₁₉

Molecular Weight

1141.3 g/mol

InChI Key

GVEVTKSEPQUIJA-QQNUUWEYSA-N

1 2D Structure

Mepartricin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+

2.1.3 InChI Key

GVEVTKSEPQUIJA-QQNUUWEYSA-N

2.1.4 Canonical SMILES

CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)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(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O

2.2 Create Date

2015-12-16

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₈₈N₂O₁₉
Molecular Weight	1141.3 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	12
Exact Mass	1140.59812858 g/mol
Monoisotopic Mass	1140.59812858 g/mol
Topological Polar Surface Area	355 Å²
Heavy Atom Count	81
Formal Charge	0
Complexity	2140
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	19
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1