(1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

C25H40O2S — CID 57362852

About (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

(1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (PubChem CID 57362852) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.

Molecular Properties

• Compound Name: (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
• PubChem CID: 57362852
• Molecular Formula: C25H40O2S
• Molecular Weight: 404.66 g/mol
• Exact Mass: 404.27
• IUPAC Name: (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
• SMILES: COC1(OC2CC[C@H]3[C@@H]4CCC5CC6SC6C[C@]5(C)[C@H]4CC[C@]23C)CCCC1
• InChI: InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16?,17-,18-,19-,20?,21?,22?,23-,24-/m0/s1
• InChIKey: IVDYZAAPOLNZKG-KTASMACZSA-N
• XLogP: 6.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?

The IUPAC name of (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (CID 57362852) is (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.

What is the SMILES notation for (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?

The canonical SMILES for (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is COC1(OC2CC[C@H]3[C@@H]4CCC5CC6SC6C[C@]5(C)[C@H]4CC[C@]23C)CCCC1.

What is the InChIKey of (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?

The InChIKey is IVDYZAAPOLNZKG-KTASMACZSA-N. The full InChI is InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16?,17-,18-,19-,20?,21?,22?,23-,24-/m0/s1.

What are the key properties of (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?

(1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane has a molecular weight of 404.66 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,11R,12S,16S)-15-(1-methoxycyclopentyl)oxy-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is sourced from PubChem (CID 57362852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).