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(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

View entire compound with spectra: 1 MS (GC)

(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SpectraBase Compound ID 9ZmlzBSQegl
InChI InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23?,24+,25-,26+,27-/m1/s1
InChIKey LWQQLNNNIPYSNX-BFWDMKRSSA-N
Mol Weight 412.6 g/mol
Molecular Formula C27H40O3
Exact Mass 412.297745 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ip62iDgg3mS
Name (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
CAS Registry Number 112965-21-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H40O3
InChI InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23?,24+,25-,26+,27-/m1/s1
InChIKey LWQQLNNNIPYSNX-BFWDMKRSSA-N
Molecular Weight 412.614 g/mol
SMILES O[C@]1(C[C@@](C\C(C1=C)=C/C=C/1[C@]2([C@@](C(CC2)[C@@](\C=C\[C@](C2CC2)(O)[H])(C)[H])(CCC1)C)[H])(O)[H])[H]
SPLASH splash10-001i-0931000000-0af8d6a4d11666227ee6
Source of Spectrum F-43-4618-4
Synonyms (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-oxidanyl-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol (5Z,7E,22E,24S)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1alpha,3beta,24-triol 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1alpha,3beta,5Z,7E,22E,24S)- Calcipotriene Calcipotriol Calcipotriol (JAN) Dovonex MC 903 CCRIS 7700
Wiley ID 1374662