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

C29H38FNO3S — CID 11294991

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-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)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 11294991) has the molecular formula C29H38FNO3S and a molecular weight of 499.69 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 11294991
• Molecular Formula: C29H38FNO3S
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.26
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: [H]N=S(=O)(/C(F)=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)c1ccccc1
• InChI: InChI=1S/C29H38FNO3S/c1-19(16-28(30)35(31,34)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-29(25,26)3)11-12-22-17-23(32)18-27(33)20(22)2/h4-6,9-12,16,19,23,25-27,31-33H,2,7-8,13-15,17-18H2,1,3H3/b21-11+,22-12-,28-16+/t19-,23-,25-,26+,27+,29-,35?/m1/s1
• InChIKey: ZBCMHIIKPSPPAJ-TUBPWEKISA-N
• XLogP: 6.68
• TPSA: 81.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-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)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 11294991) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-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)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-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)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is [H]N=S(=O)(/C(F)=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)c1ccccc1.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is ZBCMHIIKPSPPAJ-TUBPWEKISA-N. The full InChI is InChI=1S/C29H38FNO3S/c1-19(16-28(30)35(31,34)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-29(25,26)3)11-12-22-17-23(32)18-27(33)20(22)2/h4-6,9-12,16,19,23,25-27,31-33H,2,7-8,13-15,17-18H2,1,3H3/b21-11+,22-12-,28-16+/t19-,23-,25-,26+,27+,29-,35?/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-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)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 499.69 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 11294991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).