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Bartogenic acid

CAT: 0013-GTR19277930-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277930-04Size:4 mg
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Description
Bartogenic acid is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
79355-89-8
Smiles
CC1 (C) CC[C@@]2 (CC[C@@]3 (C) C (=CCC4[C@@]5 (C) C[C@@H] (O) [C@H] (O) [C@@] (C) (C5CC[C@@]34C) C (O) =O) C2[C@@H]1O) C (O) =O
Molecular Formula
C30H46O7
Molecular Weight
518.69
Notes
For research use only.

Chemical Information

Bartogenic Acid

Bartogenic acid has been reported in Rubus pungens, Ilex hainanensis, and other organisms with data available.

CAS Number79355-89-8
PubChem CID45272347
IUPAC Name(2R,3R,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Molecular FormulaC30H46O7
Molecular Weight518.7
XLogP4.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity1050
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI
InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1
InChIKey
BBJQJXRZAZWPBL-SOTYDYGCSA-N
Chemical Structure
2D Structure
2D structure of Bartogenic Acid
CAS: 79355-89-8
CID: 45272347
Formula: C30H46O7
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP34.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass518.32435380
Monoisotopic Mass518.32435380
Topological Polar Surface Area135 Ų
Heavy Atom Count37
Formal Charge0
Complexity1050
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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