2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

C35H56F3N3O7S — CID 137432732

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESC/C(=C\c1cc(C(F)(F)F)nn1CCNC(=O)OCCS(C)(C)C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C35H56F3N3O7S/c1-22-11-10-13-34(6)28(48-34)21-26(47-29(42)12-14-33(4,5)31(44)24(3)30(22)43)23(2)19-25-20-27(35(36,37)38)40-41(25)16-15-39-32(45)46-17-18-49(7,8)9/h19-20,22,24,26,28,30,43H,10-18,21H2,1-9H3,(H,39,45)/b23-19+/t22-,24+,26-,28-,30-,34+/m0/s1
InChIKeyHAMLXGDGFQVMST-RTOIVAJFSA-N
MW719.91 g/mol
LogP6.38
Rot. Bonds8

About 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 137432732) has the molecular formula C35H56F3N3O7S and a molecular weight of 719.91 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID137432732
Molecular FormulaC35H56F3N3O7S
Molecular Weight719.91 g/mol
Exact Mass719.38
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESC/C(=C\c1cc(C(F)(F)F)nn1CCNC(=O)OCCS(C)(C)C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C35H56F3N3O7S/c1-22-11-10-13-34(6)28(48-34)21-26(47-29(42)12-14-33(4,5)31(44)24(3)30(22)43)23(2)19-25-20-27(35(36,37)38)40-41(25)16-15-39-32(45)46-17-18-49(7,8)9/h19-20,22,24,26,28,30,43H,10-18,21H2,1-9H3,(H,39,45)/b23-19+/t22-,24+,26-,28-,30-,34+/m0/s1
InChIKeyHAMLXGDGFQVMST-RTOIVAJFSA-N
XLogP6.38
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (CID 137432732) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is C/C(=C\c1cc(C(F)(F)F)nn1CCNC(=O)OCCS(C)(C)C)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is HAMLXGDGFQVMST-RTOIVAJFSA-N. The full InChI is InChI=1S/C35H56F3N3O7S/c1-22-11-10-13-34(6)28(48-34)21-26(47-29(42)12-14-33(4,5)31(44)24(3)30(22)43)23(2)19-25-20-27(35(36,37)38)40-41(25)16-15-39-32(45)46-17-18-49(7,8)9/h19-20,22,24,26,28,30,43H,10-18,21H2,1-9H3,(H,39,45)/b23-19+/t22-,24+,26-,28-,30-,34+/m0/s1.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 719.91 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[2-[5-[(E)-2-[(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 137432732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).