cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C26H43NO3 — CID 162761193

IUPACcis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC[C@H](CN1CC[C@@](C)(O)C1)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIInChI=1S/C26H43NO3/c1-18(16-27-12-11-25(2,30)17-27)23-8-9-24-20(5-4-10-26(23,24)3)7-6-19-13-21(28)15-22(29)14-19/h6-7,18,21-24,28-30H,4-5,8-17H2,1-3H3/b19-6-,20-7+/t18-,21+,22-,23-,24+,25-,26-/m1/s1
InChIKeyFOJMMMYJFXMHTN-JABJAYNXSA-N
MW417.63 g/mol
LogP4.05
Rot. Bonds4

About cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 162761193) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID162761193
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namecis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESC[C@H](CN1CC[C@@](C)(O)C1)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIInChI=1S/C26H43NO3/c1-18(16-27-12-11-25(2,30)17-27)23-8-9-24-20(5-4-10-26(23,24)3)7-6-19-13-21(28)15-22(29)14-19/h6-7,18,21-24,28-30H,4-5,8-17H2,1-3H3/b19-6-,20-7+/t18-,21+,22-,23-,24+,25-,26-/m1/s1
InChIKeyFOJMMMYJFXMHTN-JABJAYNXSA-N
XLogP4.05
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 169320072
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761258
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761152
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761153
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761238
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 169320146
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761364
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2,2-dimethylmorpholin-4-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 162761368
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 162761252
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170046446

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 162761193) is cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@H](CN1CC[C@@](C)(O)C1)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C.
What is the InChIKey of cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The InChIKey is FOJMMMYJFXMHTN-JABJAYNXSA-N. The full InChI is InChI=1S/C26H43NO3/c1-18(16-27-12-11-25(2,30)17-27)23-8-9-24-20(5-4-10-26(23,24)3)7-6-19-13-21(28)15-22(29)14-19/h6-7,18,21-24,28-30H,4-5,8-17H2,1-3H3/b19-6-,20-7+/t18-,21+,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 417.63 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 162761193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).