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

C30H39NO5 — CID 56953534

IUPAC[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccccc3C2=O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H39NO5/c1-6-28(4)17-23(36-27(35)31-16-13-20-9-7-8-10-21(20)26(31)34)29(5)18(2)11-14-30(19(3)25(28)33)15-12-22(32)24(29)30/h6-10,18-19,23-25,33H,1,11-17H2,2-5H3/t18-,19+,23-,24?,25+,28-,29+,30+/m1/s1
InChIKeyOGUCGEZDVIBBAR-RPNBUUQBSA-N
MW493.64 g/mol
LogP5.18
Rot. Bonds2

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

[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 56953534) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID56953534
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccccc3C2=O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H39NO5/c1-6-28(4)17-23(36-27(35)31-16-13-20-9-7-8-10-21(20)26(31)34)29(5)18(2)11-14-30(19(3)25(28)33)15-12-22(32)24(29)30/h6-10,18-19,23-25,33H,1,11-17H2,2-5H3/t18-,19+,23-,24?,25+,28-,29+,30+/m1/s1
InChIKeyOGUCGEZDVIBBAR-RPNBUUQBSA-N
XLogP5.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.18
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,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate (CID 56953534) is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccccc3C2=O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is OGUCGEZDVIBBAR-RPNBUUQBSA-N. The full InChI is InChI=1S/C30H39NO5/c1-6-28(4)17-23(36-27(35)31-16-13-20-9-7-8-10-21(20)26(31)34)29(5)18(2)11-14-30(19(3)25(28)33)15-12-22(32)24(29)30/h6-10,18-19,23-25,33H,1,11-17H2,2-5H3/t18-,19+,23-,24?,25+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate?
[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 493.64 g/mol, XLogP of 5.18, 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,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 56953534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).