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1219603-97-0 | Benzo[b]cyclobuta[5,6]cyclonona[1,2-e]pyran-6,8-dicarboxaldehyde, 1,2,2a,3,4,4a,10,10a,11,12,13,13a-dodecahydro-7,9-dihydroxy-2,2,4a-trimethyl-13-methylene-10-phenyl-, (2aR,4aS,10S,10aR,13aS)-
CAS No: 1219603-97-0 Catalog No: AG0016H7 MDL No:MFCD28100315
Product Description
Catalog Number:
AG0016H7
Chemical Name:
Benzo[b]cyclobuta[5,6]cyclonona[1,2-e]pyran-6,8-dicarboxaldehyde, 1,2,2a,3,4,4a,10,10a,11,12,13,13a-dodecahydro-7,9-dihydroxy-2,2,4a-trimethyl-13-methylene-10-phenyl-, (2aR,4aS,10S,10aR,13aS)-
CAS Number:
1219603-97-0
Molecular Formula:
C30H34O5
Molecular Weight:
474.5880
MDL Number:
MFCD28100315
IUPAC Name:
(1S,4R,7S,11R,12S)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
InChI:
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23-,24-,30+/m1/s1
InChI Key:
NSFVENNIBGTQJE-RVUBIHFESA-N
SMILES:
O=Cc1c2O[C@@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@@H]3[C@H](c2c(c(c1O)C=O)O)c1ccccc1)CC4(C)C
Properties
Complexity:
831
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
474.241g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
474.597g/mol
Monoisotopic Mass:
474.241g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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