(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C30H43NO2S — CID 88929342

About (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 88929342) has the molecular formula C30H43NO2S and a molecular weight of 481.75 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 88929342
• Molecular Formula: C30H43NO2S
• Molecular Weight: 481.75 g/mol
• Exact Mass: 481.30
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: [H]N=S(=O)(CCCC(C)C1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C)c1ccccc1
• InChI: InChI=1S/C30H43NO2S/c1-22-13-16-26(32)21-25(22)15-14-24-10-7-19-30(3)28(17-18-29(24)30)23(2)9-8-20-34(31,33)27-11-5-4-6-12-27/h4-6,11-12,14-15,23,26,28-29,31-32H,1,7-10,13,16-21H2,2-3H3/b24-14+,25-15-/t23?,26-,28?,29-,30+,34?/m0/s1
• InChIKey: SUJWUSMPVNEHST-GTXVKXATSA-N
• XLogP: 7.68
• TPSA: 61.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 88929342) is (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is [H]N=S(=O)(CCCC(C)C1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C)c1ccccc1.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is SUJWUSMPVNEHST-GTXVKXATSA-N. The full InChI is InChI=1S/C30H43NO2S/c1-22-13-16-26(32)21-25(22)15-14-24-10-7-19-30(3)28(17-18-29(24)30)23(2)9-8-20-34(31,33)27-11-5-4-6-12-27/h4-6,11-12,14-15,23,26,28-29,31-32H,1,7-10,13,16-21H2,2-3H3/b24-14+,25-15-/t23?,26-,28?,29-,30+,34?/m0/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 481.75 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[5-(phenylsulfonimidoyl)pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88929342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).