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Reference substances

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General information

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Reference substance information

IUPAC name:
(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate
Synonyms
Names:
Identifier:
other: InChl
1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
Identifier:
other: SMILES notation
canonical: CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C isomeric: CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C

CAS information

CAS number:
147444-03-9

Molecular and structural information

Molecular formula:
C31H37NO10
Molecular weight:
>= 583 - <= 583
SMILES notation:
[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1
InChl:
InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
Structural formula:
Chemical structure