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Stigmastane-3,5,6-triol

CAT: 0926-FS42631-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FS42631-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20835-91-0
MDL Number
MFCD28385949
Smiles
CC[C@H] (CC[C@@H] (C) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@H]2C[C@H] ([C@@]4 ([C@@]3 (CC[C@@H] (C4) O) C) O) O) C) C (C) C
Controlled
No

Chemical Information

Stigmastane-3beta,5alpha,6beta-triol

Stigmastane-3beta,5alpha,6beta-triol is a 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a triol, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 5alpha-hydroxy steroid. It derives from a hydride of a stigmastane.

CAS Number20835-91-0
PubChem CID3036251
IUPAC Name(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Molecular FormulaC29H52O3
Molecular Weight448.7
XLogP7.8
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity663
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C
InChI
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey
VGSSUFQMXBFFTM-METNKUIYSA-N
Chemical Structure
2D Structure
2D structure of Stigmastane-3beta,5alpha,6beta-triol
CAS: 20835-91-0
CID: 3036251
Formula: C29H52O3
MW: 448.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.7
XLogP37.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass448.39164552
Monoisotopic Mass448.39164552
Topological Polar Surface Area60.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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