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Poricoic acid B

CAT: 0127-BUP08168-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08168-01Size:1 mg
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CAS Number
137551-39-4
Purity
=98%
Smiles
CC(C)=CCC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O

Chemical Information

Poricoic Acid B

Poricoic acid B has been reported in Phellodendron amurense and Wolfiporia cocos with data available.

CAS Number137551-39-4
PubChem CID5471852
IUPAC Name(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
Molecular FormulaC30H44O5
Molecular Weight484.7
XLogP5.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity983
SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
InChIKey
NXAZWYWJZDFISF-KXGBKNTBSA-N
Chemical Structure
2D Structure
2D structure of Poricoic Acid B
CAS: 137551-39-4
CID: 5471852
Formula: C30H44O5
MW: 484.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.7
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass484.31887450
Monoisotopic Mass484.31887450
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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