Methyl 3α,7α-Dihydroxychol-4-En-24-Oate

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Properties Simple | Detailed

Formula C25H40O4
IUPAC Name methyl (4r)-4-[(3r,7r,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Mass 404.583 g·mol−1
Heat of Formation -974.0 ± 16.7 kJ·mol−1
Dipole Moment 2.24 ± 1.08 D
Volume 523.11 Å 3
Surface Area 397.29 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy 0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,7r,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
  • (4r)-4-[(3r,7r,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
  • chol-4-en-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,7alpha)-
  • methyl (4r)-4-[(3r,7r,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
  • methyl 3,7-dihydroxychol-4-en-24-oate
CAS Number(s)
  • 66471-09-8
InChIKey LEMNKDYZZKCTCV-DCUNTRSVSA-N
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