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Home > Other Heterocycles > 78518-73-7
78518-73-7 | (1R,4R,7R,10S,11R)-11-[2-[(1R,3aR,5R,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-1,5,5,10-tetramethyl-6-oxabicyclo[5.4.0]undecane-4,10-diol
CAS No: 78518-73-7 Catalog No: AG005LAA MDL No:
Product Description
Catalog Number:
AG005LAA
Chemical Name:
(1R,4R,7R,10S,11R)-11-[2-[(1R,3aR,5R,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-1,5,5,10-tetramethyl-6-oxabicyclo[5.4.0]undecane-4,10-diol
CAS Number:
78518-73-7
Molecular Formula:
C30H52O4
Molecular Weight:
476.7315
IUPAC Name:
(3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
InChI:
InChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30-/m0/s1
InChI Key:
LVWWPNAIMBYRKG-KOHQYJKCSA-N
SMILES:
CC1=CC[C@@H]2[C@H](C([C@@H]1CC[C@H]1[C@@](C)(O)CC[C@@H]3[C@]1(C)CC[C@H](C(O3)(C)C)O)(C)C)CC[C@@]2(C)O
NSC Number:
378977
Properties
Complexity:
802
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
476.387g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
476.742g/mol
Monoisotopic Mass:
476.387g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
Literature
| Title | Journal |
|---|---|
| Sipholenol A, a marine-derived sipholane triterpene, potently reverses P-glycoprotein (ABCB1)-mediated multidrug resistance in cancer cells. | Cancer science 20070901 |
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