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Alisol B

CAT: 0926-FA44561-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FA44561-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18649-93-9
MDL Number
MFCD24369682
Smiles
C[C@H] (C[C@@H] ([C@@H]1C (O1) (C) C) O) C2=C3C[C@@H] ([C@H]4[C@]5 (CCC (=O) C ([C@@H]5CC[C@@]4 ([C@]3 (CC2) C) C) (C) C) C) O
Molecular Formula
C30H48O4
Molecular Weight
472.7 g/mol
Controlled
No

Chemical Information

Alisol B

Alisol B is a triterpenoid.

CAS Number18649-93-9
PubChem CID15558620
IUPAC Name(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC30H48O4
Molecular Weight472.7
XLogP4.8
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity917
SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O
InChI
InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChIKey
GBJKHDVRXAVITG-UNPOXIGHSA-N
Chemical Structure
2D Structure
2D structure of Alisol B
CAS: 18649-93-9
CID: 15558620
Formula: C30H48O4
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass472.35526001
Monoisotopic Mass472.35526001
Topological Polar Surface Area70.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity917
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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