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Aphagranin A

CAT: 0926-TCC17353-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TCC17353-02Size:10 mg
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CAS Number
1318173-53-3
Smiles
CC1 (C2CC=C3C (C2 (CCC1=O) C) CCC4 (C3 (CCC4C (CC (=O) C (C (C) (C) OC) O) C (OC) OC) C) C) C
Molecular Formula
C33H54O6
Molecular Weight
546.8 g/mol
Controlled
No

Chemical Information

Aphagranin A
CAS Number1318173-53-3
PubChem CID102527814
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC33H54O6
Molecular Weight546.8
XLogP5.2
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity994
SMILES
C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4[C@H](CC(=O)[C@H](C(C)(C)OC)O)C(OC)OC)C)C)(C)C
InChI
InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20-,21-,22-,25-,27+,31+,32-,33+/m0/s1
InChIKey
AFCYWZPQVMRZHS-FHUISOBUSA-N
Chemical Structure
2D Structure
2D structure of Aphagranin A
CAS: 1318173-53-3
CID: 102527814
Formula: C33H54O6
MW: 546.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.8
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass546.39203944
Monoisotopic Mass546.39203944
Topological Polar Surface Area82.1 Ų
Heavy Atom Count39
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N9148Aphagranin A

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