trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H40O3 — CID 23656628

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H40O3/c1-20(18-32-19-22-8-5-4-6-9-22)26-13-14-27-23(10-7-15-29(26,27)3)11-12-24-16-25(30)17-28(31)21(24)2/h4-6,8-9,11-12,20,25-28,30-31H,2,7,10,13-19H2,1,3H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeyNQQDMBLLKMSZNB-OUTQBGCQSA-N
MW436.64 g/mol
LogP5.98
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 23656628) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID23656628
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H40O3/c1-20(18-32-19-22-8-5-4-6-9-22)26-13-14-27-23(10-7-15-29(26,27)3)11-12-24-16-25(30)17-28(31)21(24)2/h4-6,8-9,11-12,20,25-28,30-31H,2,7,10,13-19H2,1,3H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeyNQQDMBLLKMSZNB-OUTQBGCQSA-N
XLogP5.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

Atocalcitol
CID 6445225
5-[2-(1-{2-[4-(1-Hydroxy-1-methyl-ethyl)-phenoxy]-1-methyl-ethyl}-7a-methyl-octahydro-inden-4-ylidene)-ethylidene]-4-methylene-cyclohexane-1,3-diol
CID 44331659
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol
CID 45484947
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-phenylprop-2-enoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 23656627
(3S,5S,7R,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 76322311
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-[3-(4-hydroxyphenyl)-3-methoxypropyl]heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 137636662
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-(4-hydroxyphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 137644909
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-[3-hydroxy-3-(4-hydroxyphenyl)propyl]heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 137649139
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-(4-hydroxyphenyl)-6-methoxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 137654603
(3S,10R,13S,17S)-10,13-dimethyl-17-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44263704
(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 56955309
(R)-[(3R,5S,6S)-5-[(E)-3-cyclopentylprop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
CID 71817520

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 23656628) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is NQQDMBLLKMSZNB-OUTQBGCQSA-N. The full InChI is InChI=1S/C29H40O3/c1-20(18-32-19-22-8-5-4-6-9-22)26-13-14-27-23(10-7-15-29(26,27)3)11-12-24-16-25(30)17-28(31)21(24)2/h4-6,8-9,11-12,20,25-28,30-31H,2,7,10,13-19H2,1,3H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 436.64 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 23656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).