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16α-Hydroxy-24-methylene-3-oxo-5α-lanosta-7,9(11)-diene-21-oic acid structure
16α-Hydroxy-24-methylene-3-oxo-5α-lanosta-7,9(11)-diene-21-oic acid structure

16α-Hydroxy-24-methylene-3-oxo-5α-lanosta-7,9(11)-diene-21-oic acid

Iupac Name:(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CAS No.: 465-18-9
Molecular Weight:482.7
Modify Date.: 2022-11-29 12:23
Introduction:

Polyporenic acid C is a lanostane-type triterpenoid isolated from P. cocos. Polyporenic acid C induces cell apoptosis through the death receptor-mediated apoptotic pathway without the involvement of the mitochondria. Polyporenic acid C is promising agent for lung cancer therapy[1].

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1. Names and Identifiers
1.1 Name
16α-Hydroxy-24-methylene-3-oxo-5α-lanosta-7,9(11)-diene-21-oic acid
1.2 Synonyms

16alpha-Hydroxy-24-methylene-3-oxo-5alpha-lanosta-7,9(11)-diene-30-oic acid Polyporenic acid C

1.3 CAS No.
465-18-9
1.4 CID
9805290
1.5 Molecular Formula
C31H46O4 (isomer)
1.6 Inchi
InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1
1.7 InChIkey
KPKYWYZPIVAHKU-WMNQUVFJSA-N
1.8 Canonical Smiles
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
1.9 Isomers Smiles
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
2. Properties
2.1 Density
1.11±0.1 g/cm3(Predicted)
2.1 Melting point
265-266℃
2.1 Boiling point
620.3±55.0 °C(Predicted)
2.1 PSA
74.60000
2.1 logP
6.74480
2.1 Solubility
Insuluble (1.8E-4 g/L) (25 oC),
2.2 Color/Form
Powder
2.3 pKa
4.63±0.10(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Mesh Entry Terms
polyporenic acid C
5. Computational chemical data
  • Molecular Weight: 482.7g/mol
  • Molecular Formula: C31H46O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 6
  • Exact Mass: 482.33960994
  • Monoisotopic Mass: 482.33960994
  • Complexity: 1000
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 35
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEgAAIgAPKyPCPgAAAAAAAAAAAAAQAACAAAYAADAAAAA==
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