1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4S,5R,6R,7R,17R)-4-(chloromethyl)-4,7-dihydroxy-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

2.1.2 InChI

InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1

2.1.3 InChI Key

PQVSFJDPIWTHNX-YLFNNMARSA-N

2.1.4 Canonical SMILES

CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CCl)O)C

2.1.5 Isomeric SMILES

C[C@@H]1[C@H]([C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C

2.2 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆ClNO₆
Molecular Weight	387.9 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	387.1448652 g/mol
Monoisotopic Mass	387.1448652 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	639
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Merenskine

Merenskine

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