1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5E)-5-[2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

2.1.2 InChI

InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10?,21-11+/t18-,22-,23-,24+,25+,27+/m1/s1

2.1.3 InChI Key

GMRQFYUYWCNGIN-QEKNMNSZSA-N

2.1.4 Canonical SMILES

CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

2.1.5 Isomeric SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(CCCC2=C/C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

2.2 Create Date

2015-09-21

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O₃
Molecular Weight	416.6 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	416.32904526 g/mol
Monoisotopic Mass	416.32904526 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

CAS 73837-24-8

CAS 73837-24-8

CHEMISTRY

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