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Waltonitone

CAT: 0926-FW74340-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FW74340-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1252676-55-3
Smiles
C[C@@H]1CC[C@@]2 (CC[C@@]3 (C (=CC[C@H]4[C@]3 (CC[C@@H]5[C@@]4 (CCC (=O) C5 (C) C) C) C) [C@@H]2[C@H]1C) C) CO
Molecular Formula
C30H48O2
Molecular Weight
440.7 g/mol
Controlled
No

Chemical Information

Waltonitone
CAS Number1252676-55-3
PubChem CID71466709
IUPAC Name(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
Molecular FormulaC30H48O2
Molecular Weight440.7
XLogP7.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity840
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)CO
InChI
InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-23,25,31H,9-18H2,1-7H3/t19-,20+,22+,23-,25+,27+,28-,29-,30-/m1/s1
InChIKey
AGROEMJMHCZRDH-XLBYEEBTSA-N
Chemical Structure
2D Structure
2D structure of Waltonitone
CAS: 1252676-55-3
CID: 71466709
Formula: C30H48O2
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP37.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass440.365430770
Monoisotopic Mass440.365430770
Topological Polar Surface Area37.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity840
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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CatalogName
S9485-2mgWaltonitone

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