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(20-epi-Campesterol)

CAT: 0572-TRC-C187345-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C187345-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130061-65-3
Synonyms
(3beta,20S)-Ergost-5-en-3-ol; Stigmasterol Impurity;
Hazard Statement
No Data Available
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@@H](C)CC[C@H](C)C(C)C)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4(C(C[C@H](CC4)O)=CC3)C
Molecular Formula
C28H48O
Molecular Weight
400.69
InChI
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+/m0/s1
Additionnal Information
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-17-((2S,5S)-5,6-Dimethylheptan-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

Chemical Information

(20-epi-Campesterol)
CAS Number130061-65-3
PubChem CID12358791
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5,6-dimethylheptan-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 FormulaC28H48O
Molecular Weight400.7
XLogP8.8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
C[C@@H](CC[C@H](C)C(C)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
InChI
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey
SGNBVLSWZMBQTH-SSRGEICFSA-N
Chemical Structure
2D Structure
2D structure of (20-epi-Campesterol)
CAS: 130061-65-3
CID: 12358791
Formula: C28H48O
MW: 400.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.7
XLogP38.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass400.370516150
Monoisotopic Mass400.370516150
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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