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

C32H48N4O5S — CID 10167616

IUPAC[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)[C@H](N)Cc3cnc[nH]3)C2)[C@@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C32H48N4O5S/c1-6-30(4)14-25(31(5)19(2)7-10-32(20(3)28(30)39)11-8-24(37)27(31)32)41-26(38)17-42-22-9-12-36(16-22)29(40)23(33)13-21-15-34-18-35-21/h6,15,18-20,22-23,25,27-28,39H,1,7-14,16-17,33H2,2-5H3,(H,34,35)/t19?,20-,22?,23+,25+,27?,28?,30+,31+,32?/m0/s1
InChIKeyCFJLBZKDVLERLR-AAGCOWCRSA-N
MW600.83 g/mol
LogP3.52
Rot. Bonds8

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

[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 10167616) has the molecular formula C32H48N4O5S and a molecular weight of 600.83 g/mol. Its IUPAC name is [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID10167616
Molecular FormulaC32H48N4O5S
Molecular Weight600.83 g/mol
Exact Mass600.33
IUPAC Name[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)[C@H](N)Cc3cnc[nH]3)C2)[C@@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C32H48N4O5S/c1-6-30(4)14-25(31(5)19(2)7-10-32(20(3)28(30)39)11-8-24(37)27(31)32)41-26(38)17-42-22-9-12-36(16-22)29(40)23(33)13-21-15-34-18-35-21/h6,15,18-20,22-23,25,27-28,39H,1,7-14,16-17,33H2,2-5H3,(H,34,35)/t19?,20-,22?,23+,25+,27?,28?,30+,31+,32?/m0/s1
InChIKeyCFJLBZKDVLERLR-AAGCOWCRSA-N
XLogP3.52
TPSA138.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.83
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 10167616) is [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)[C@H](N)Cc3cnc[nH]3)C2)[C@@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O.
What is the InChIKey of [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is CFJLBZKDVLERLR-AAGCOWCRSA-N. The full InChI is InChI=1S/C32H48N4O5S/c1-6-30(4)14-25(31(5)19(2)7-10-32(20(3)28(30)39)11-8-24(37)27(31)32)41-26(38)17-42-22-9-12-36(16-22)29(40)23(33)13-21-15-34-18-35-21/h6,15,18-20,22-23,25,27-28,39H,1,7-14,16-17,33H2,2-5H3,(H,34,35)/t19?,20-,22?,23+,25+,27?,28?,30+,31+,32?/m0/s1.
What are the key properties of [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 600.83 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 10167616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).