scisv1685
74048-41-2 Substance Detail | CAS SciFinderⁿ
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Substances
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CAS Registry Number: 74048-41-2
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13
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Absolute stereochemistry shown
Double bond geometry shown
C
31
H
46
O
5
29-
Nordam
mara-
9
(11)
,
17
(20)
,
24-
trien-
21-
oic acid, 16-
(acetyloxy)
-
3-
hydroxy-
, (3α,
4α,
8α,
13α,
14β,
16β,
17
Z
)
- (9CI)
Key Physical Properties
Value
Condition
Molecular Weight
498.70
-
Boiling Point (Predicted)
616.7±55.0 °C
Press: 760 Torr
Density (Predicted)
1.13±0.1 g/cm
3
Temp: 20 °C; Press: 760 Torr
pKa (Predicted)
4.05±0.41
Most Acidic Temp: 25 °C
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Other Names and Identifiers
Canonical SMILES
O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC=C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C
Isomeric SMILES
C[C@@]12[C@]3(C)C([C@]4(C)[C@@](CC3)([C@H](C)[C@H](O)CC4)[H])=CC[C@]1(/C(=C(\CCC=C(C)C)/C(O)=O)/[C@@H](OC(C)=O)C2)[H]
InChI
InChI=1S/C31H46O5/c1-18(2)9-8-10-21(28(34)35)27-23-11-12-26-29(5)15-14-24(33)19(3)22(29)13-16-30(26,6)31(23,7)17-25(27)36-20(4)32/h9,12,19,22-25,33H,8,10-11,13-17H2,1-7H3,(H,34,35)/b27-21-/t19-,22-,23-,24+,25-,29-,30-,31-/m0/s1
InChI Key
XLGDRQJDRPAHDF-KRMCRKKPSA-N
Predicted Properties
Predicted Spectra
Additional Details
1