ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate

C26H34O4S — CID 134838941

About ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate

ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate (PubChem CID 134838941) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate
• PubChem CID: 134838941
• Molecular Formula: C26H34O4S
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.22
• IUPAC Name: ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate
• SMILES: CCOC(=O)c1cc2c(s1)[C@@]1(C)CCC3C(CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]1C2
• InChI: InChI=1S/C26H34O4S/c1-5-29-24(28)22-13-16-12-21-19-7-6-17-14-18(30-15(2)27)8-10-25(17,3)20(19)9-11-26(21,4)23(16)31-22/h6,13,18-21H,5,7-12,14H2,1-4H3/t18-,19?,20?,21-,25-,26-/m0/s1
• InChIKey: BMSQQMTYQPGYLD-POPMSFQXSA-N
• XLogP: 5.83
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate?

The IUPAC name of ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate (CID 134838941) is ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate.

What is the SMILES notation for ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate?

The canonical SMILES for ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate is CCOC(=O)c1cc2c(s1)[C@@]1(C)CCC3C(CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]1C2.

What is the InChIKey of ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate?

The InChIKey is BMSQQMTYQPGYLD-POPMSFQXSA-N. The full InChI is InChI=1S/C26H34O4S/c1-5-29-24(28)22-13-16-12-21-19-7-6-17-14-18(30-15(2)27)8-10-25(17,3)20(19)9-11-26(21,4)23(16)31-22/h6,13,18-21H,5,7-12,14H2,1-4H3/t18-,19?,20?,21-,25-,26-/m0/s1.

What are the key properties of ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate?

ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate has a molecular weight of 442.62 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate is sourced from PubChem (CID 134838941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).