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Scillascillol

CAT: 0926-YFD82239-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-YFD82239-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2023822-39-9
Smiles
CC1CC2 (C (C (C (=O) O2) C) O) OC13CCC4 (C3 (CCC5=C4CCC6C5 (CCC (C6 (C) CO) O) C) C) C
Molecular Formula
C30H46O6
Molecular Weight
502.7 g/mol
Controlled
No

Chemical Information

Scillascillol
CAS Number2023822-39-9
PubChem CID134715088
Molecular FormulaC30H46O6
Molecular Weight502.7
XLogP4.3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count36
Formal Charge0
Complexity1020
SMILES
C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O)C)C)C
InChI
InChI=1S/C30H46O6/c1-17-15-30(23(33)18(2)24(34)35-30)36-29(17)14-13-27(5)20-7-8-21-25(3,19(20)9-12-28(27,29)6)11-10-22(32)26(21,4)16-31/h17-18,21-23,31-33H,7-16H2,1-6H3/t17-,18-,21-,22+,23+,25-,26-,27+,28+,29+,30-/m1/s1
InChIKey
CBSGBWZNJGIOHF-WCUHBYDCSA-N
Chemical Structure
2D Structure
2D structure of Scillascillol
CAS: 2023822-39-9
CID: 134715088
Formula: C30H46O6
MW: 502.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.7
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass502.32943918
Monoisotopic Mass502.32943918
Topological Polar Surface Area96.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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