MOCHOL

CAT: 1118-LP-D4-248-01Size: 1 gDry Ice: NoHazardous: No

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CAS Number

452323-21-6

Purity

≥98% (HPLC)

Molecular Weight

598.47

Chemical Information

Mochol

CAS Number	452323-21-6
PubChem CID	25065406
IUPAC Name	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
Molecular Formula	C37H62N2O4
Molecular Weight	598.9
XLogP	8
Topological Polar Surface Area	67.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Heavy Atom Count	43
Formal Charge	0
Complexity	989

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)NCCN5CCOCC5)C)C

InChI

InChI=1S/C37H62N2O4/c1-26(2)7-6-8-27(3)31-11-12-32-30-10-9-28-25-29(15-17-36(28,4)33(30)16-18-37(31,32)5)43-35(41)14-13-34(40)38-19-20-39-21-23-42-24-22-39/h9,26-27,29-33H,6-8,10-25H2,1-5H3,(H,38,40)/t27-,29+,30+,31-,32+,33+,36+,37-/m1/s1

InChIKey

HEZIVRACDFRXBU-PKHDATKRSA-N

Chemical Structure

2D Structure

CAS: 452323-21-6

CID: 25065406

Formula: C37H62N2O4

MW: 598.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	598.9
XLogP3	8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	598.47095846
Monoisotopic Mass	598.47095846
Topological Polar Surface Area	67.9 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	989
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19260312-01	MOCHOL

MOCHOL

Chemical Information

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