1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-[(1S,2S,6R,14R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanol

2.1.2 InChI

InChI=1S/C23H29NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,13,15,17,20,25H,9-12H2,1-4H3/t13-,15-,17-,20-,21+,22+,23?/m1/s1

2.1.3 InChI Key

CMNJFNPXXPZWDN-ASZNUHRCSA-N

2.1.4 Canonical SMILES

CC(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC)O

2.1.5 Isomeric SMILES

C[C@H]([C@H]1C[C@]23C=CC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC)O

2.2 Create Date

2015-12-17

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₄
Molecular Weight	383.5 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.2
Heavy Atom Count	28
Formal Charge	0
Complexity	713
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Thevinol

Thevinol

CHEMISTRY

Discover Molecule Insights

Filters