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Pachymic Acid

CAT: 1596-AR-P30103-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P30103-06Size:250 Units
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CAS Number
29070-92-6
Molecular Formula
C33H52O5
Molecular Weight
528.77
API Name
Pachymic acid

Chemical Information

Pachymic Acid

Pachymic acid is a triterpenoid.

CAS Number29070-92-6
PubChem CID5484385
IUPAC Name(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Molecular FormulaC33H52O5
Molecular Weight528.8
XLogP7.2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity1020
SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
InChI
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChIKey
VDYCLYGKCGVBHN-DRCQUEPLSA-N
Chemical Structure
2D Structure
2D structure of Pachymic Acid
CAS: 29070-92-6
CID: 5484385
Formula: C33H52O5
MW: 528.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.8
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass528.38147475
Monoisotopic Mass528.38147475
Topological Polar Surface Area83.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity1020
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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