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19-Norlanost-5-en-11-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a6)]-I(2)-D-glucopyranosyl)oxy]-16,20,22,25-tetrahydroxy-9-methyl-, (3I(2),9I(2),10I+/-,16I+/-)-

HCID 165366192
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Basic information

CAS
251102-63-3
Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)C(=O)C[C@]4(C)[C@@H]([C@@](C)(O)C(O)CCC(C)(C)O)[C@H](O)C[C@@]54C)C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
SDJJKTYFMLJFRO-UGXQTLSSSA-N
Molecular formula
C48H80O20
Average molar mass
977.1 g/mol
Monoisotopic mass
976.52429494

Names & identifiers

Preferred name
19-Norlanost-5-en-11-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a6)]-I(2)-D-glucopyranosyl)oxy]-16,20,22,25-tetrahydroxy-9-methyl-, (3I(2),9I(2),10I+/-,16I+/-)-
IUPAC
(3S,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Names & synonyms

DTXSID80109915719-Norlanost-5-en-11-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a6)]-I(2)-D-glucopyranosyl)oxy]-16,20,22,25-tetrahydroxy-9-methyl-, (3I(2),9I(2),10I+/-,16I+/-)-251102-63-3

Database identifiers

CAS
251102-63-3
PubChem CID
165366192
DTXSID
DTXSID801099157

Properties

Computed structural properties

XLogP
-1.8
Topological polar surface area
335 Ų
Hydrogen bond donors
13
Hydrogen bond acceptors
20
Rotatable bonds
13
Heavy atoms
68
Formal charge
0
Complexity
1,830

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