trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C34H50O5S — CID 91488375

About trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91488375) has the molecular formula C34H50O5S and a molecular weight of 570.84 g/mol. Its IUPAC name is trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 91488375
• Molecular Formula: C34H50O5S
• Molecular Weight: 570.84 g/mol
• Exact Mass: 570.34
• IUPAC Name: trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(O)(CC)CC)cc4)CC[C@@H]23)C[C@H](O)C[C@H]1O
• InChI: InChI=1S/C34H50O5S/c1-6-34(37,7-2)27-12-14-29(15-13-27)40(38,39)20-18-23(3)30-16-17-31-25(9-8-19-33(30,31)5)10-11-26-21-28(35)22-32(36)24(26)4/h10-15,23,28,30-32,35-37H,4,6-9,16-22H2,1-3,5H3/t23-,28+,30-,31+,32-,33-/m1/s1
• InChIKey: RUILTHVUAPMKCE-IFEMDWAGSA-N
• XLogP: 6.64
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.84
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91488375) is trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(O)(CC)CC)cc4)CC[C@@H]23)C[C@H](O)C[C@H]1O.

What is the InChIKey of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is RUILTHVUAPMKCE-IFEMDWAGSA-N. The full InChI is InChI=1S/C34H50O5S/c1-6-34(37,7-2)27-12-14-29(15-13-27)40(38,39)20-18-23(3)30-16-17-31-25(9-8-19-33(30,31)5)10-11-26-21-28(35)22-32(36)24(26)4/h10-15,23,28,30-32,35-37H,4,6-9,16-22H2,1-3,5H3/t23-,28+,30-,31+,32-,33-/m1/s1.

What are the key properties of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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 570.84 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-4-[4-(3-hydroxypentan-3-yl)phenyl]sulfonylbutan-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 91488375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).