ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate

C42H70N4O4S2 — CID 139558902

About ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate (PubChem CID 139558902) has the molecular formula C42H70N4O4S2 and a molecular weight of 759.18 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 139558902
• Molecular Formula: C42H70N4O4S2
• Molecular Weight: 759.18 g/mol
• Exact Mass: 758.48
• IUPAC Name: ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C(=O)OCC)s6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H70N4O4S2/c1-9-50-36(47)32-27-44-37(51-32)46-22-19-39(6)33(38(46,4)5)14-15-41(8)34(39)12-11-31-35-30(29(2)3)13-16-42(35,18-17-40(31,41)7)28-43-20-10-21-45-23-25-52(48,49)26-24-45/h27,30-31,33-35,43,48-49H,2,9-26,28H2,1,3-8H3/t30-,31+,33-,34+,35+,39-,40+,41+,42+/m0/s1
• InChIKey: YEJIWLRYQSGRHI-QSOAOIKBSA-N
• XLogP: 9.19
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.18
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate (CID 139558902) is ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate is C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C(=O)OCC)s6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is YEJIWLRYQSGRHI-QSOAOIKBSA-N. The full InChI is InChI=1S/C42H70N4O4S2/c1-9-50-36(47)32-27-44-37(51-32)46-22-19-39(6)33(38(46,4)5)14-15-41(8)34(39)12-11-31-35-30(29(2)3)13-16-42(35,18-17-40(31,41)7)28-43-20-10-21-45-23-25-52(48,49)26-24-45/h27,30-31,33-35,43,48-49H,2,9-26,28H2,1,3-8H3/t30-,31+,33-,34+,35+,39-,40+,41+,42+/m0/s1.

What are the key properties of ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate?

ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 759.18 g/mol, XLogP of 9.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139558902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).