trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C106H158F2O12S2 — CID 159535296

IUPACtrans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC/C(F)=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C/C(F)=C\C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIInChI=1S/2C29H44O4S.2C24H35FO2/c2*1-19(10-11-20(2)34(32,33)28(4,5)6)25-14-15-26-22(9-8-16-29(25,26)7)12-13-23-17-24(30)18-27(31)21(23)3;2*1-16(6-7-17(2)25)22-10-11-23-19(5-4-12-24(22,23)3)9-8-18-13-20(26)15-21(27)14-18/h2*11-14,19,24,26-27,30-31H,3,8-10,15-18H2,1-2,4-7H3;2*7-10,16,20-21,23,26-27H,4-6,11-15H2,1-3H3/b2*20-11-,22-12+,23-13-;17-7+,19-9+;17-7-,19-9+/t19-,24+,26+,27-,29-;19-,24-,26+,27+,29-;2*16-,20-,21-,23+,24-/m1111/s1
InChIKeyMDMXESOXEYXMGN-NCGYMTRISA-N
MW1726.55 g/mol
LogP23.94
Rot. Bonds18

About trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 159535296) has the molecular formula C106H158F2O12S2 and a molecular weight of 1726.55 g/mol. Its IUPAC name is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID159535296
Molecular FormulaC106H158F2O12S2
Molecular Weight1726.55 g/mol
Exact Mass1725.12
IUPAC Nametrans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC/C(F)=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C/C(F)=C\C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIInChI=1S/2C29H44O4S.2C24H35FO2/c2*1-19(10-11-20(2)34(32,33)28(4,5)6)25-14-15-26-22(9-8-16-29(25,26)7)12-13-23-17-24(30)18-27(31)21(23)3;2*1-16(6-7-17(2)25)22-10-11-23-19(5-4-12-24(22,23)3)9-8-18-13-20(26)15-21(27)14-18/h2*11-14,19,24,26-27,30-31H,3,8-10,15-18H2,1-2,4-7H3;2*7-10,16,20-21,23,26-27H,4-6,11-15H2,1-3H3/b2*20-11-,22-12+,23-13-;17-7+,19-9+;17-7-,19-9+/t19-,24+,26+,27-,29-;19-,24-,26+,27+,29-;2*16-,20-,21-,23+,24-/m1111/s1
InChIKeyMDMXESOXEYXMGN-NCGYMTRISA-N
XLogP23.94
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.55
LogP ≤ 523.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91509259
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080620
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
cis-(1S,3S,5Z)-5-[(2Z)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177437127
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90736399
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177436267
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 159535296) is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C/C(F)=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C/C(F)=C\C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/C)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O.
What is the InChIKey of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The InChIKey is MDMXESOXEYXMGN-NCGYMTRISA-N. The full InChI is InChI=1S/2C29H44O4S.2C24H35FO2/c2*1-19(10-11-20(2)34(32,33)28(4,5)6)25-14-15-26-22(9-8-16-29(25,26)7)12-13-23-17-24(30)18-27(31)21(23)3;2*1-16(6-7-17(2)25)22-10-11-23-19(5-4-12-24(22,23)3)9-8-18-13-20(26)15-21(27)14-18/h2*11-14,19,24,26-27,30-31H,3,8-10,15-18H2,1-2,4-7H3;2*7-10,16,20-21,23,26-27H,4-6,11-15H2,1-3H3/b2*20-11-,22-12+,23-13-;17-7+,19-9+;17-7-,19-9+/t19-,24+,26+,27-,29-;19-,24-,26+,27+,29-;2*16-,20-,21-,23+,24-/m1111/s1.
What are the key properties of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 1726.55 g/mol, XLogP of 23.94, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluorohex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 159535296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).