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Sculponeatin N

CAT: 0926-UWB80598-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-UWB80598-02Size:10 mg
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CAS Number
1169805-98-4
MDL Number
MFCD20274647
Smiles
CC (=CC (=O) OCC1 (CC23CC1CCC2C4 (CCCC (C4CC3O) (C) C) C) O) C
Molecular Formula
C25H40O4
Molecular Weight
404.6 g/mol
Controlled
No

Chemical Information

[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate

[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl 3-methylbut-2-enoate has been reported in Isodon sculponeatus with data available.

CAS Number1169805-98-4
PubChem CID42643119
IUPAC Name[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
Molecular FormulaC25H40O4
Molecular Weight404.6
XLogP5.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity708
SMILES
CC(=CC(=O)OC[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCCC([C@H]4C[C@@H]3O)(C)C)C)O)C
InChI
InChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18+,19-,20+,23+,24-,25+/m1/s1
InChIKey
HGXSLFHBGBEREA-DDUYGNKYSA-N
Chemical Structure
2D Structure
2D structure of [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
CAS: 1169805-98-4
CID: 42643119
Formula: C25H40O4
MW: 404.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass404.29265975
Monoisotopic Mass404.29265975
Topological Polar Surface Area66.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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