[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate

C28H45NO4S — CID 59373839

IUPAC[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCC(N)C2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C28H45NO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-20,22,24-25,32H,1,7-16,29H2,2-5H3/t17?,18-,19?,20?,22+,24?,25?,26+,27-,28?/m0/s1
InChIKeyLGTAZHCFKZRKAO-YPRTXWQBSA-N
MW491.74 g/mol
LogP4.90
Rot. Bonds5

About [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate

[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate (PubChem CID 59373839) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate
PubChem CID59373839
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Name[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCC(N)C2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C28H45NO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-20,22,24-25,32H,1,7-16,29H2,2-5H3/t17?,18-,19?,20?,22+,24?,25?,26+,27-,28?/m0/s1
InChIKeyLGTAZHCFKZRKAO-YPRTXWQBSA-N
XLogP4.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.74
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate?
The IUPAC name of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate (CID 59373839) is [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate.
What is the SMILES notation for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate?
The canonical SMILES for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCC(N)C2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)C1O.
What is the InChIKey of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate?
The InChIKey is LGTAZHCFKZRKAO-YPRTXWQBSA-N. The full InChI is InChI=1S/C28H45NO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-20,22,24-25,32H,1,7-16,29H2,2-5H3/t17?,18-,19?,20?,22+,24?,25?,26+,27-,28?/m0/s1.
What are the key properties of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate?
[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate has a molecular weight of 491.74 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate is sourced from PubChem (CID 59373839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).