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Stigmasterol Impurity 7

CAT: 1596-AR-S10832-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
51771-53-0
Synonyms
(3S,8S,9S,10R,13S,14S,17R) -17- ((2S,3R,5R) -5-ethyl-3-hydroxy-6-methylheptan-2-yl) -10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Formula
C29H50O2
Molecular Weight
430.72
API Name
Stigmasterol

Chemical Information

Itesmol

isolated from a cactus indigenous to Mexico (Thelocactus bicolor); structure

CAS Number51771-53-0
PubChem CID118796406
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC29H50O2
Molecular Weight430.7
XLogP8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity668
SMILES
CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
InChI
InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKey
YCZQDKIUGZGCAN-JDVKSECFSA-N
Chemical Structure
2D Structure
2D structure of Itesmol
CAS: 51771-53-0
CID: 118796406
Formula: C29H50O2
MW: 430.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.7
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass430.381080833
Monoisotopic Mass430.381080833
Topological Polar Surface Area40.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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