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77282-60-1 | 1,2-Chrysenedicarboxaldehyde,1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-12-hydroxy-4b,7,7,10a,12a-pentamethyl-,(1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-
CAS No: 77282-60-1 Catalog No: AG005O6J MDL No:
Product Description
Catalog Number:
AG005O6J
Chemical Name:
1,2-Chrysenedicarboxaldehyde,1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-12-hydroxy-4b,7,7,10a,12a-pentamethyl-,(1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-
CAS Number:
77282-60-1
Molecular Formula:
C25H38O3
Molecular Weight:
386.5674
IUPAC Name:
(1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
InChI:
InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-21,28H,6,8-13H2,1-5H3/t17-,18-,19-,20+,21-,23-,24-,25+/m0/s1
InChI Key:
RZKMKRDUWZVLSO-MQHLBGOHSA-N
SMILES:
O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
Properties
Complexity:
709
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
386.282g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.576g/mol
Monoisotopic Mass:
386.282g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
Literature
| Title | Journal |
|---|---|
| Scalarane metabolites of the nudibranch Glossodoris rufomarginata and Its dietary sponge from the South China Sea. | Journal of natural products 20041201 |
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