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

C29H39NO3S — CID 11306195

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[H]N=S(=O)(/C=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
InChIInChI=1S/C29H39NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,15,17,20,24,26-28,30-32H,2,7-8,13-14,16,18-19H2,1,3H3/b17-15+,22-11+,23-12-/t20-,24-,26-,27+,28+,29-,34?/m1/s1
InChIKeyDWIZTEIFALXVQB-OWENUVRTSA-N
MW481.70 g/mol
LogP6.38
Rot. Bonds5

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 11306195) has the molecular formula C29H39NO3S and a molecular weight of 481.70 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID11306195
Molecular FormulaC29H39NO3S
Molecular Weight481.70 g/mol
Exact Mass481.27
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES[H]N=S(=O)(/C=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
InChIInChI=1S/C29H39NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,15,17,20,24,26-28,30-32H,2,7-8,13-14,16,18-19H2,1,3H3/b17-15+,22-11+,23-12-/t20-,24-,26-,27+,28+,29-,34?/m1/s1
InChIKeyDWIZTEIFALXVQB-OWENUVRTSA-N
XLogP6.38
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 11306195) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is [H]N=S(=O)(/C=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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is DWIZTEIFALXVQB-OWENUVRTSA-N. The full InChI is InChI=1S/C29H39NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,15,17,20,24,26-28,30-32H,2,7-8,13-14,16,18-19H2,1,3H3/b17-15+,22-11+,23-12-/t20-,24-,26-,27+,28+,29-,34?/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 481.70 g/mol, XLogP of 6.38, 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)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 11306195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).