[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate

C28H44N2O5 — CID 10117183

IUPAC[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CC(=O)N2CCN(C)CC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O5/c1-7-26(4)17-21(35-23(33)16-22(32)30-14-12-29(6)13-15-30)27(5)18(2)8-10-28(19(3)25(26)34)11-9-20(31)24(27)28/h7,18-19,21,24-25,34H,1,8-17H2,2-6H3/t18?,19-,21+,24?,25-,26+,27-,28-/m0/s1
InChIKeySXVZUXSAFWTZHQ-MVUQEMTISA-N
MW488.67 g/mol
LogP3.06
Rot. Bonds4

About [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate

[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate (PubChem CID 10117183) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
PubChem CID10117183
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CC(=O)N2CCN(C)CC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O5/c1-7-26(4)17-21(35-23(33)16-22(32)30-14-12-29(6)13-15-30)27(5)18(2)8-10-28(19(3)25(26)34)11-9-20(31)24(27)28/h7,18-19,21,24-25,34H,1,8-17H2,2-6H3/t18?,19-,21+,24?,25-,26+,27-,28-/m0/s1
InChIKeySXVZUXSAFWTZHQ-MVUQEMTISA-N
XLogP3.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate (CID 10117183) is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate is C=C[C@]1(C)C[C@@H](OC(=O)CC(=O)N2CCN(C)CC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The InChIKey is SXVZUXSAFWTZHQ-MVUQEMTISA-N. The full InChI is InChI=1S/C28H44N2O5/c1-7-26(4)17-21(35-23(33)16-22(32)30-14-12-29(6)13-15-30)27(5)18(2)8-10-28(19(3)25(26)34)11-9-20(31)24(27)28/h7,18-19,21,24-25,34H,1,8-17H2,2-6H3/t18?,19-,21+,24?,25-,26+,27-,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate has a molecular weight of 488.67 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 10117183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).