(E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one

C114H174F4N2O8 — CID 160527475

About (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one

(E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one (PubChem CID 160527475) has the molecular formula C114H174F4N2O8 and a molecular weight of 1776.64 g/mol. Its IUPAC name is (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one.

Molecular Properties

• Compound Name: (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one
• PubChem CID: 160527475
• Molecular Formula: C114H174F4N2O8
• Molecular Weight: 1776.64 g/mol
• Exact Mass: 1775.32
• IUPAC Name: (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CC(N)CC1F.C=C1/C(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(CC)CC)=CCC23)CC(O)CC1O.CCC(O)(/C=C/CC(C)C1=CCC2/C(=C/C=C3/CC(F)CC(F)C3=O)CCCC12C)CC.[H]/N=C1C(=C\C=C2/CCCC3(C)C2CCC3C(C)C/C=C/C(O)(CC)CC)/CC(O)CC/1F
• InChI: InChI=1S/C29H44FNO.C29H46O3.C28H40F2O2.C28H44FNO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4;1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4;1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(29)18-25(30)26(21)31;1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(31)18-25(29)26(21)30/h8,12-14,17,20,24,26-27,32H,4,6-7,9-11,15-16,18-19,31H2,1-3,5H3;12-14,20,24,26-27,30-32H,4,6-11,15-19H2,1-3,5H3;7,11-13,16,19,22,24-25,32H,5-6,8-10,14-15,17-18H2,1-4H3;7,11-12,16,19,22-25,30-32H,5-6,8-10,13-15,17-18H2,1-4H3/b17-8+,22-12+,23-13-;22-12+,23-13-;16-7+,20-11+,21-12-;16-7+,20-11+,21-12-,30-26-
• InChIKey: QVCFAJVVJMZQSX-LLPXXKOTSA-N
• XLogP: 27.38
• TPSA: 208.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.64
LogP ≤ 5	27.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one?

The IUPAC name of (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one (CID 160527475) is (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one.

What is the SMILES notation for (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one?

The canonical SMILES for (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CC(N)CC1F.C=C1/C(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(CC)CC)=CCC23)CC(O)CC1O.CCC(O)(/C=C/CC(C)C1=CCC2/C(=C/C=C3/CC(F)CC(F)C3=O)CCCC12C)CC.[H]/N=C1C(=C\C=C2/CCCC3(C)C2CCC3C(C)C/C=C/C(O)(CC)CC)/CC(O)CC/1F.

What is the InChIKey of (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one?

The InChIKey is QVCFAJVVJMZQSX-LLPXXKOTSA-N. The full InChI is InChI=1S/C29H44FNO.C29H46O3.C28H40F2O2.C28H44FNO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4;1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4;1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(29)18-25(30)26(21)31;1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(31)18-25(29)26(21)30/h8,12-14,17,20,24,26-27,32H,4,6-7,9-11,15-16,18-19,31H2,1-3,5H3;12-14,20,24,26-27,30-32H,4,6-11,15-19H2,1-3,5H3;7,11-13,16,19,22,24-25,32H,5-6,8-10,14-15,17-18H2,1-4H3;7,11-12,16,19,22-25,30-32H,5-6,8-10,13-15,17-18H2,1-4H3/b17-8+,22-12+,23-13-;22-12+,23-13-;16-7+,20-11+,21-12-;16-7+,20-11+,21-12-,30-26-.

What are the key properties of (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one?

(E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one has a molecular weight of 1776.64 g/mol, XLogP of 27.38, 29 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one is sourced from PubChem (CID 160527475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).