Polygalic acid

CAT: 0926-FP145262-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FP145262-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1260-04-4

MDL Number

MFCD10566611

Smiles

C[C@@]12CC[C@@H]3[C@@] ([C@H]1CCC4=C2CC[C@@]5 ([C@H]4CC (CC5) (C) C) C (=O) O) (C[C@@H] ([C@@H] ([C@@]3 (C) C (=O) O) O) O) C

Molecular Formula

C29H44O6

Molecular Weight

488.66 g/mol

Controlled

Chemical Information

Polygalic acid

Polygalic acid is a 12alpha-hydroxy steroid.

CAS Number	1260-04-4
PubChem CID	12442765
IUPAC Name	(2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Molecular Formula	C29H44O6
Molecular Weight	488.7
XLogP	4.9
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	35
Formal Charge	0
Complexity	984

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C

InChI

InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1

InChIKey

VZRKWGPIZJDNHC-LUNVCWBOSA-N

Chemical Structure

2D Structure

CAS: 1260-04-4

CID: 12442765

Formula: C29H44O6

MW: 488.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	488.7
XLogP3	4.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	488.31378912
Monoisotopic Mass	488.31378912
Topological Polar Surface Area	115 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	984
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
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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Polygalic acid

Chemical Information

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