1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,5S,6R,16E,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

2.1.2 InChI

InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9-,19-10+/t20-,21+,25+,26-,27-,31?,34+,35+/m1/s1

2.1.3 InChI Key

ANZJBCHSOXCCRQ-GCRZMMRQSA-N

2.1.4 Canonical SMILES

CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(\CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@H]([C@]4(C1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)/C)OC)(NC(=O)O2)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dm 1

2. 139504-50-0

3. Ex-a701

4. Amy10323

5. C20259

6. J-007285

2.3 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₈ClN₃O₁₀S
Molecular Weight	738.3 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	737.2748936 g/mol
Monoisotopic Mass	737.2748936 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

DM 1

DM 1

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