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(Q72443852)
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Arundoin
No description defined
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Statements
instance of
type of chemical entity
0 references
subclass of
(5aR,9S,11aS,13bR)-3-isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-1H,2H,3H,4H,5H,5bH,6H,7H,7aH,9H,10H,11H,13H,13bH-cyclopenta[a]chrysene
1 reference
based on heuristic
inferred from SMILES
mass
440.401816284
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
Cylindrin
1 reference
based on heuristic
inferred from InChI
Arundoin
1 reference
based on heuristic
inferred from InChI
chemical formula
C₃₁H₅₂O
0 references
canonical SMILES
COC1CCC2(C)C3=CCC4(C)C5CCC(C(C)C)C5(C)CCC4(C)C3CCC2C1(C)C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CO[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]2C1(C)C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1
0 references
InChIKey
MRNPHCMRIQYRFU-KXUMSINMSA-N
1 reference
based on heuristic
inferred from InChI
CAS Registry Number
4555-56-0
0 references
PubChem CID
12308619
1 reference
matched by identifier from
InChIKey
InChIKey
MRNPHCMRIQYRFU-KXUMSINMSA-N
ChEBI ID
80794
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1
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