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].
View more+
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==
6. Recommended Suppliers
-
- Products:Specialize in fine chemicals,mainly manufacture pure botanical monomers ;
Traditional Chinese Medicine references standards;Chemical reagents
- Tel:86-28-82610909
-
-
- Products:APIs,APIs for Veterinary,Inhibitor,GMP Products,Natural Compounds,Custom Synthesis,Chiral Synthesis and Resolution,Bioconjugation,PEGylation Reagents
- Tel:1-631-4854226
-
- Tel:+86-21-51320588 ext. 8025
-
7. Realated Product Infomation
-
98166-55-3
Lanosta-7,24-dien-21-oic acid, 3-(acetyloxy)-, (3α,13α,14β,17α,20S)-
-
217476-76-1
Lanosta-8,24-dien-26-oic acid, 3,7-dihydroxy-11,15-dioxo-, (3β,7β,24E)-
-
16929-95-6
3-Oxo-Lanosta-7,9(11),24-Trien-26-Oic Acid
-
29220-16-4
3β-Hydroxy-5α-lanosta-7,9(11),24-trien-21-oic acid
-
100665-42-7
(20E)-3β,7β,15α-Trihydroxy-11,23-dioxo-5α-lanosta-8,20(22)-dien-26-oic acid
-
86377-52-8
(24E)-3β-Hydroxy-5α-lanosta-7,9(11),24-trien-26-oic acid
-
104759-35-5
(24E)-3-Oxo-5α-lanosta-7,9(11),24-trien-26-oic acid