Poricoic acid ae

CAT: 0926-JWB75388-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-JWB75388-01Size:5 mg

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CAS Number

1159753-88-4

Smiles

CCOC (=O) CCC1 (C (CC=C2C1=CCC3 (C2 (CC (C3C (CCC (=C) C (C) C) C (=O) O) O) C) C) C (=C) C) C

Molecular Formula

C33H50O5

Molecular Weight

526.7 g/mol

Controlled

Chemical Information

Poricoic acid AE

Poricoic acid AE is a triterpenoid.

CAS Number	1159753-88-4
PubChem CID	102480392
IUPAC Name	(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Molecular Formula	C33H50O5
Molecular Weight	526.7
XLogP	7.1
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Heavy Atom Count	38
Formal Charge	0
Complexity	1030

SMILES

CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)O)C)C)C(=C)C)C

InChI

InChI=1S/C33H50O5/c1-10-38-28(35)16-17-31(7)24(21(4)5)13-14-26-25(31)15-18-32(8)29(27(34)19-33(26,32)9)23(30(36)37)12-11-22(6)20(2)3/h14-15,20,23-24,27,29,34H,4,6,10-13,16-19H2,1-3,5,7-9H3,(H,36,37)/t23-,24+,27-,29+,31+,32-,33+/m1/s1

InChIKey

RKZGUCXRSIGYMA-QSZXRLQHSA-N

Chemical Structure

2D Structure

CAS: 1159753-88-4

CID: 102480392

Formula: C33H50O5

MW: 526.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	526.7
XLogP3	7.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	526.36582469
Monoisotopic Mass	526.36582469
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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EKB65285	Benzyl (butan-2-yl) ae hydrochloride
VWB29636-01	Butyl (2,2,2-trifluoroethyl) ae hydrochloride
FAC71826-01	(3,4-Dihydro-2H-chromen-6-ylmethyl) ae hydrochloride
FR11870-01	Ribonucleic acid free acid
G-3600-01	D-Glucuronic acid, free acid

Alternative Products

Catalog	Name
MBS5759002	Poricoic acid A
HY-N11656	Poricoic acid H
HY-N9527-01	Poricoic acid BM
TBZ2852	Poricoic acid B
TBW00284	Poricoic acid AM
TN4817	Poricoic acid AE
583060	Poricoic acid G
371846	Poricoic acid A discontinued

Poricoic acid ae

Chemical Information

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