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Isovouacapenol C

CAT: 0926-FTA25515-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FTA25515-01Size:5 mg
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CAS Number
455255-15-9
MDL Number
MFCD28100655
Smiles
CC1C2C (CC3=C1C=CO3) C4 (CCCC (C4 (C (C2O) OC (=O) C5=CC=CC=C5) O) (C) C) C
Molecular Formula
C27H34O5
Molecular Weight
438.6 g/mol
Controlled
No

Chemical Information

Isovouacapenol C

Isovouacapenol C has been reported in Caesalpinia pulcherrima with data available.

CAS Number455255-15-9
PubChem CID3009285
IUPAC Name[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
Molecular FormulaC27H34O5
Molecular Weight438.6
XLogP5
Topological Polar Surface Area79.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity730
SMILES
C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
InChI
InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1
InChIKey
YMUSGWGTHSRGHT-WVTZLOSNSA-N
Chemical Structure
2D Structure
2D structure of Isovouacapenol C
CAS: 455255-15-9
CID: 3009285
Formula: C27H34O5
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass438.24062418
Monoisotopic Mass438.24062418
Topological Polar Surface Area79.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity730
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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CatalogName
HY-N3449Isovouacapenol C

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