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119708-40-6 | 27-Norurs-14-en-3-one, 28-hydroxy-13-methyl-, (3α,13α)- (9CI)
CAS No: 119708-40-6 Catalog No: AG000PIL MDL No:
Product Description
Catalog Number:
AG000PIL
Chemical Name:
27-Norurs-14-en-3-one, 28-hydroxy-13-methyl-, (3α,13α)- (9CI)
CAS Number:
119708-40-6
Molecular Formula:
C30H48O2
Molecular Weight:
440.7009
IUPAC Name:
(6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
InChI:
InChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,26-,28+,29+,30+/m1/s1
InChI Key:
SKTKWKQBCTYFMA-LOMYOCKRSA-N
SMILES:
OC[C@]12CC[C@@H]3C([C@H]2[C@H]([C@@H](C(=C)C1)C)C)CC[C@H]1[C@@]3(C)CCC2[C@]1(C)CCC(=O)C2(C)C
Properties
Complexity:
812
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
440.365g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
440.712g/mol
Monoisotopic Mass:
440.365g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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