chempirical

Pachymic acid

C33H52O5CAS 29070-92-6528.77 g/mol

Open in Covalent MOL file
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AlcoholAlkeneCarboxylic acidEster

Properties

Molecular formula
C33H52O5
Molar mass
528.77 g/mol
Exact mass
528.3815 Da
Melting point
300 °C
logP
7.33Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
R, R, R, R, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
29070-92-6
SMILES
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey
VDYCLYGKCGVBHN-DRCQUEPLSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3β,16α)-
  • Lanost-8-en-21-oic acid, 3β,16α-dihydroxy-24-methylene-, 3-acetate
  • Eburica-8,24(28)-dien-21-oic acid, 3β,16α-dihydroxy-, 3-acetate
  • (3β,16α)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid
  • 3-O-Acetyltumulosic acid
  • NSC 244427

Work with Pachymic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dehydrotumulosic acid6754-16-155 % similar Poricoic acid A137551-38-349 % similar Poricoic acid B137551-39-438 % similar Taraxasteryl acetate6426-43-335 % similar Elemonic acid28282-25-935 % similar (+)-Euphol514-47-633 % similar Lanosterol79-63-033 % similar 3,29-Dibenzoyl rarounitriol873001-54-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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