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Bacosine

CAT: 0926-YHA01494-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-YHA01494-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
198014-94-7
MDL Number
MFCD20527279
Smiles
C (O) (=O) [C@]12[C@@]3 (C) [C@@] ([C@]4 (C) [C@@] (CC3) (C (C) (C) [C@H] (O) CC4) [H]) (CC[C@@]1 ([C@@]5 ([C@@] (C) (CC2) CC[C@H]5C (C) =C) [H]) [H]) [H]
Molecular Formula
C30H48O3
Molecular Weight
456.7 g/mol
Controlled
No

Chemical Information

Bacosine

Bacosin has been reported in Bacopa monnieri with data available.

CAS Number198014-94-7
PubChem CID71312547
IUPAC Name(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
Molecular FormulaC30H48O3
Molecular Weight456.7
XLogP8.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity861
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)C)C
InChI
InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1
InChIKey
CLOUCVRNYSHRCF-CHVGUTEKSA-N
Chemical Structure
2D Structure
2D structure of Bacosine
CAS: 198014-94-7
CID: 71312547
Formula: C30H48O3
MW: 456.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass456.36034539
Monoisotopic Mass456.36034539
Topological Polar Surface Area57.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity861
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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