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

C29H37NO5 — CID 57390159

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H37NO5/c1-6-27(4)15-22(35-26(34)30-16-19-9-7-8-10-20(19)25(30)33)28(5)17(2)11-13-29(18(3)24(27)32)14-12-21(31)23(28)29/h6-10,17-18,22-24,32H,1,11-16H2,2-5H3/t17-,18+,22-,23+,24+,27-,28+,29+/m1/s1
InChIKeyJODDSEWWVIRFAR-CZJOGIJPSA-N
MW479.62 g/mol
LogP5.14
Rot. Bonds2

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

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate (PubChem CID 57390159) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate
PubChem CID57390159
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H37NO5/c1-6-27(4)15-22(35-26(34)30-16-19-9-7-8-10-20(19)25(30)33)28(5)17(2)11-13-29(18(3)24(27)32)14-12-21(31)23(28)29/h6-10,17-18,22-24,32H,1,11-16H2,2-5H3/t17-,18+,22-,23+,24+,27-,28+,29+/m1/s1
InChIKeyJODDSEWWVIRFAR-CZJOGIJPSA-N
XLogP5.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate (CID 57390159) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is JODDSEWWVIRFAR-CZJOGIJPSA-N. The full InChI is InChI=1S/C29H37NO5/c1-6-27(4)15-22(35-26(34)30-16-19-9-7-8-10-20(19)25(30)33)28(5)17(2)11-13-29(18(3)24(27)32)14-12-21(31)23(28)29/h6-10,17-18,22-24,32H,1,11-16H2,2-5H3/t17-,18+,22-,23+,24+,27-,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 57390159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).