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1253-88-9 | Cholest-5-en-3-ol, 4,4-dimethyl-, (3β)-
CAS No: 1253-88-9 Catalog No: AG000NH3 MDL No:
Product Description
Catalog Number:
AG000NH3
Chemical Name:
Cholest-5-en-3-ol, 4,4-dimethyl-, (3β)-
CAS Number:
1253-88-9
Molecular Formula:
C29H50O
Molecular Weight:
414.7067
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,24+,26+,28-,29-/m1/s1
InChI Key:
DASOUCLGLBPXLC-HMYOJTDCSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
414.386g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
414.718g/mol
Monoisotopic Mass:
414.386g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
Literature
| Title | Journal |
|---|---|
| New triterpenoids from Arisaema jacquemontii. | Journal of Asian natural products research 20100201 |
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