(1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol

C33H46F5NOS — CID 57147993

About (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol

(1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol (PubChem CID 57147993) has the molecular formula C33H46F5NOS and a molecular weight of 600.79 g/mol. Its IUPAC name is (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol.

Molecular Properties

• Compound Name: (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol
• PubChem CID: 57147993
• Molecular Formula: C33H46F5NOS
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.33
• IUPAC Name: (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol
• SMILES: CN(CCCCC[C@@H]1Cc2cc([17OH])ccc2[C@H]2CC[C@]3(C)CC4=C(C4)[C@H]3[C@H]12)CCCSCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H46F5NOS/c1-31-13-11-27-26-10-9-25(40)19-23(26)18-22(29(27)30(31)28-20-24(28)21-31)8-4-3-5-14-39(2)15-7-17-41-16-6-12-32(34,35)33(36,37)38/h9-10,19,22,27,29-30,40H,3-8,11-18,20-21H2,1-2H3/t22-,27-,29-,30+,31-/m1/s1/i40+1
• InChIKey: XIFZBMUSSGCZHM-HHMIVADLSA-N
• XLogP: 9.38
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol?

The IUPAC name of (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol (CID 57147993) is (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol.

What is the SMILES notation for (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol?

The canonical SMILES for (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol is CN(CCCCC[C@@H]1Cc2cc([17OH])ccc2[C@H]2CC[C@]3(C)CC4=C(C4)[C@H]3[C@H]12)CCCSCCCC(F)(F)C(F)(F)F.

What is the InChIKey of (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol?

The InChIKey is XIFZBMUSSGCZHM-HHMIVADLSA-N. The full InChI is InChI=1S/C33H46F5NOS/c1-31-13-11-27-26-10-9-25(40)19-23(26)18-22(29(27)30(31)28-20-24(28)21-31)8-4-3-5-14-39(2)15-7-17-41-16-6-12-32(34,35)33(36,37)38/h9-10,19,22,27,29-30,40H,3-8,11-18,20-21H2,1-2H3/t22-,27-,29-,30+,31-/m1/s1/i40+1.

What are the key properties of (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol?

(1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol has a molecular weight of 600.79 g/mol, XLogP of 9.38, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7R,10S,18R)-7-methyl-18-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-3(5),11(16),12,14-tetraen-14-(17O)ol is sourced from PubChem (CID 57147993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).