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Alstonic acid B

CAT: 0804-HY-N2861Size: 1 EachDry Ice: NoHazardous: No
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Description
Alstonic acid B is a Triterpenoids product that can be isolated from the herbs of Alstonia scholaris[1].
CAS Number
1159579-45-9
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/alstonic-acid-b.html
Smiles
OC(CC1([C@]23C([C@@]4([C@](C)([C@@]5([H])[C@@](C)([C@@H](C(C)C)CC5)CC4)CC3)C)=CC[C@H]1C(C)(C)C2=O)C)=O
Molecular Formula
C30H46O3
Molecular Weight
454.68
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Alstonic acid B

[(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-13-en-19-yl]acetic acid has been reported in Alstonia scholaris with data available.

CAS Number1159579-45-9
PubChem CID91895417
IUPAC Name2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid
Molecular FormulaC30H46O3
Molecular Weight454.7
XLogP7.4
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity944
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@]45C3=CC[C@H]([C@]4(C)CC(=O)O)C(C5=O)(C)C)C)C)C
InChI
InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1
InChIKey
WPCBXRKYKJHHMS-ALFWALAGSA-N
Chemical Structure
2D Structure
2D structure of Alstonic acid B
CAS: 1159579-45-9
CID: 91895417
Formula: C30H46O3
MW: 454.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.7
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass454.34469533
Monoisotopic Mass454.34469533
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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