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Stigmasterol Impurity 8

CAT: 1596-AR-S10828-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10828-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20817-72-5
Synonyms
(8S,9S,10R,13R,14S,17R) -17- ((2R,5S, E) -5-ethyl-6-methylhept-3-en-2-yl) -10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C29H46O
Molecular Weight
410.69
API Name
Stigmasterol

Chemical Information

Stigmasta-4,22-Dien-3-One

Stigmasta-4,22-dien-3-one is a steroid. It derives from a hydride of a stigmastane.

CAS Number20817-72-5
PubChem CID6442194
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC29H46O
Molecular Weight410.7
XLogP8.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity714
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C
InChI
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
MKGZDUKUQPPHFM-LPJPOILFSA-N
Chemical Structure
2D Structure
2D structure of Stigmasta-4,22-Dien-3-One
CAS: 20817-72-5
CID: 6442194
Formula: C29H46O
MW: 410.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.7
XLogP38.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass410.354866087
Monoisotopic Mass410.354866087
Topological Polar Surface Area17.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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