[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate

C35H48N2O8S3 — CID 118912137

About [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate

[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate (PubChem CID 118912137) has the molecular formula C35H48N2O8S3 and a molecular weight of 720.98 g/mol. Its IUPAC name is [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate.

Molecular Properties

• Compound Name: [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate
• PubChem CID: 118912137
• Molecular Formula: C35H48N2O8S3
• Molecular Weight: 720.98 g/mol
• Exact Mass: 720.26
• IUPAC Name: [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc2ccccn2)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C35H48N2O8S3/c1-21-11-10-13-35(7)28(45-35)18-26(22(2)17-25-20-46-24(4)37-25)43-30(39)19-27(38)34(5,6)32(40)23(3)31(21)44-33(41)42-15-16-47-48-29-12-8-9-14-36-29/h8-9,12,14,17,20-21,23,26-28,31,38H,10-11,13,15-16,18-19H2,1-7H3/b22-17+/t21-,23?,26-,27-,28-,31-,35+/m0/s1
• InChIKey: IEQCHTODTRQDSZ-ZUJZAJTOSA-N
• XLogP: 7.47
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.98
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate?

The IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate (CID 118912137) is [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate.

What is the SMILES notation for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate?

The canonical SMILES for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)OCCSSc2ccccn2)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate?

The InChIKey is IEQCHTODTRQDSZ-ZUJZAJTOSA-N. The full InChI is InChI=1S/C35H48N2O8S3/c1-21-11-10-13-35(7)28(45-35)18-26(22(2)17-25-20-46-24(4)37-25)43-30(39)19-27(38)34(5,6)32(40)23(3)31(21)44-33(41)42-15-16-47-48-29-12-8-9-14-36-29/h8-9,12,14,17,20-21,23,26-28,31,38H,10-11,13,15-16,18-19H2,1-7H3/b22-17+/t21-,23?,26-,27-,28-,31-,35+/m0/s1.

What are the key properties of [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate?

[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate has a molecular weight of 720.98 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 2-(pyridin-2-yldisulfanyl)ethyl carbonate is sourced from PubChem (CID 118912137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).