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25-O-Methylalisol A

CAT: 0926-FGA80100-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FGA80100-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155801-00-6
Smiles
CC (CC (C (C (C) (C) OC) O) O) C1=C2CC (C3C4 (CCC (=O) C (C4CCC3 (C2 (CC1) C) C) (C) C) C) O
Molecular Formula
C31H52O5
Molecular Weight
504.74 g/mol
Controlled
No

Chemical Information

25-O-Methylalisol A
CAS Number155801-00-6
PubChem CID102004721
IUPAC Name(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC31H52O5
Molecular Weight504.7
XLogP4.4
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity920
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)OC)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI
InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1
InChIKey
GSXGAZVWBLDJCJ-HQLNBPMCSA-N
Chemical Structure
2D Structure
2D structure of 25-O-Methylalisol A
CAS: 155801-00-6
CID: 102004721
Formula: C31H52O5
MW: 504.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.7
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass504.38147475
Monoisotopic Mass504.38147475
Topological Polar Surface Area87 Ų
Heavy Atom Count36
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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