Methyl (22α)-22-Hydroxy-3-Oxoolean-12-En-29-Oate

Molecule SVG Image

Properties Simple | Detailed

Formula C31H20O4
IUPAC Name methyl (2s,4s,4ar,6ar,6as,6br,8ar,12ar,14bs)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-2-carboxylate
Molecular Mass 456.488 g·mol−1
Heat of Formation 4221.4 ± 16.7 kJ·mol−1
Dipole Moment 4.11 ± 1.08 D
Volume 528.03 Å 3
Surface Area 428.49 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -2.47 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4s,4ar,6ar,6as,6br,8ar,12ar,14bs)-4-hydroxy-10-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-2-carboxylic acid methyl ester
  • (2s,4s,4ar,6ar,6as,6br,8ar,12ar,14bs)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-2-carboxylic acid methyl ester
InChIKey GSCDCVRGFONNJZ-LHDZEKRTSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C O