[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate

C35H50N4O4S — CID 25160443

IUPAC[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC[C@H](N)Cc3cnc[nH]3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C35H50N4O4S/c1-6-33(4)16-29(34(5)22(2)10-12-35(23(3)32(33)42)13-11-28(40)31(34)35)43-30(41)20-44-27-9-7-8-24(14-27)17-37-18-25(36)15-26-19-38-21-39-26/h6-9,14,19,21-23,25,29,31-32,37,42H,1,10-13,15-18,20,36H2,2-5H3,(H,38,39)/t22?,23-,25+,29+,31?,32-,33+,34-,35?/m0/s1
InChIKeyUGDSOXIKQSSUTN-RXGCHEEDSA-N
MW622.88 g/mol
LogP5.07
Rot. Bonds11

About [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate (PubChem CID 25160443) has the molecular formula C35H50N4O4S and a molecular weight of 622.88 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate
PubChem CID25160443
Molecular FormulaC35H50N4O4S
Molecular Weight622.88 g/mol
Exact Mass622.36
IUPAC Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC[C@H](N)Cc3cnc[nH]3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C35H50N4O4S/c1-6-33(4)16-29(34(5)22(2)10-12-35(23(3)32(33)42)13-11-28(40)31(34)35)43-30(41)20-44-27-9-7-8-24(14-27)17-37-18-25(36)15-26-19-38-21-39-26/h6-9,14,19,21-23,25,29,31-32,37,42H,1,10-13,15-18,20,36H2,2-5H3,(H,38,39)/t22?,23-,25+,29+,31?,32-,33+,34-,35?/m0/s1
InChIKeyUGDSOXIKQSSUTN-RXGCHEEDSA-N
XLogP5.07
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate?
The IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate (CID 25160443) is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate.
What is the SMILES notation for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate?
The canonical SMILES for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC[C@H](N)Cc3cnc[nH]3)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate?
The InChIKey is UGDSOXIKQSSUTN-RXGCHEEDSA-N. The full InChI is InChI=1S/C35H50N4O4S/c1-6-33(4)16-29(34(5)22(2)10-12-35(23(3)32(33)42)13-11-28(40)31(34)35)43-30(41)20-44-27-9-7-8-24(14-27)17-37-18-25(36)15-26-19-38-21-39-26/h6-9,14,19,21-23,25,29,31-32,37,42H,1,10-13,15-18,20,36H2,2-5H3,(H,38,39)/t22?,23-,25+,29+,31?,32-,33+,34-,35?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate?
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate has a molecular weight of 622.88 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 25160443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).