S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate

C32H48O4S — CID 123310995

About S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate

S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate (PubChem CID 123310995) has the molecular formula C32H48O4S and a molecular weight of 528.80 g/mol. Its IUPAC name is S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate.

Molecular Properties

• Compound Name: S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate
• PubChem CID: 123310995
• Molecular Formula: C32H48O4S
• Molecular Weight: 528.80 g/mol
• Exact Mass: 528.33
• IUPAC Name: S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate
• SMILES: C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)SCCCC)CC4)CC[C@@H]23)C[C@H]1O
• InChI: InChI=1S/C32H48O4S/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)25-12-13-26-24(8-7-15-31(25,26)4)11-10-23-19-27(33)22(3)28(34)20-23/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/t21-,25-,26+,27-,28-,29+,31-/m1/s1
• InChIKey: FAJLXVAEAZRBLB-RPPONUKSSA-N
• XLogP: 6.52
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.80
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate?

The IUPAC name of S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate (CID 123310995) is S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate.

What is the SMILES notation for S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate?

The canonical SMILES for S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate is C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)SCCCC)CC4)CC[C@@H]23)C[C@H]1O.

What is the InChIKey of S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate?

The InChIKey is FAJLXVAEAZRBLB-RPPONUKSSA-N. The full InChI is InChI=1S/C32H48O4S/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)25-12-13-26-24(8-7-15-31(25,26)4)11-10-23-19-27(33)22(3)28(34)20-23/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/t21-,25-,26+,27-,28-,29+,31-/m1/s1.

What are the key properties of S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate?

S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate has a molecular weight of 528.80 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-butyl 1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carbothioate is sourced from PubChem (CID 123310995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).