(3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate

C31H36FNO4 — CID 143674052

About (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate

(3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate (PubChem CID 143674052) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate.

Molecular Properties

• Compound Name: (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate
• PubChem CID: 143674052
• Molecular Formula: C31H36FNO4
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.26
• IUPAC Name: (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate
• SMILES: C#C.CC1OC(=O)[C@@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12.CCOC=O
• InChI: InChI=1S/C26H28FNO2.C3H6O2.C2H2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17;1-2-5-3-4;1-2/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3;3H,2H2,1H3;1-2H/b12-11+;;/t16?,18-,22-,23+,24-,25?;;/m1../s1
• InChIKey: ZEEGVEPBIGUJKM-LTPXDEGLSA-N
• XLogP: 6.33
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate?

The IUPAC name of (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate (CID 143674052) is (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate.

What is the SMILES notation for (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate?

The canonical SMILES for (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate is C#C.CC1OC(=O)[C@@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C12.CCOC=O.

What is the InChIKey of (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate?

The InChIKey is ZEEGVEPBIGUJKM-LTPXDEGLSA-N. The full InChI is InChI=1S/C26H28FNO2.C3H6O2.C2H2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17;1-2-5-3-4;1-2/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3;3H,2H2,1H3;1-2H/b12-11+;;/t16?,18-,22-,23+,24-,25?;;/m1../s1.

What are the key properties of (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate?

(3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate has a molecular weight of 505.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aR,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;acetylene;ethyl formate is sourced from PubChem (CID 143674052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).