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Aphadilactone C

CAT: 0926-XKC00470-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XKC00470-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1522004-70-1
MDL Number
MFCD28385954
Smiles
CC1=CC (=O) OC (C1) C=C (C) CCCC2CCC (C3=C2OC (C3=O) (C) C) (CCCC (=CC4CC (=CC (=O) O4) C) C) C5=CC (=O) C (O5) (C) C
Molecular Formula
C40H52O8
Molecular Weight
660.8 g/mol
Controlled
No

Chemical Information

Aphadilactone C
CAS Number1522004-70-1
PubChem CID73774594
IUPAC Name(4S,7S)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-4-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
Molecular FormulaC40H52O8
Molecular Weight660.8
XLogP7.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count48
Formal Charge0
Complexity1560
SMILES
CC1=CC(=O)O[C@@H](C1)/C=C(\C)/CCC[C@H]2CC[C@](C3=C2OC(C3=O)(C)C)(CCC/C(=C/[C@@H]4CC(=CC(=O)O4)C)/C)C5=CC(=O)C(O5)(C)C
InChI
InChI=1S/C40H52O8/c1-24(17-29-19-26(3)21-33(42)45-29)11-9-13-28-14-16-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)15-10-12-25(2)18-30-20-27(4)22-34(43)46-30/h17-18,21-23,28-30H,9-16,19-20H2,1-8H3/b24-17+,25-18+/t28-,29+,30+,40+/m0/s1
InChIKey
ZFQFRRMVMSIOAK-DZSKZOOYSA-N
Chemical Structure
2D Structure
2D structure of Aphadilactone C
CAS: 1522004-70-1
CID: 73774594
Formula: C40H52O8
MW: 660.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.8
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass660.36621861
Monoisotopic Mass660.36621861
Topological Polar Surface Area105 Ų
Heavy Atom Count48
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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