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

C27H37NO5 — CID 10276034

IUPAC[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2c[nH]ccc2=O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C27H37NO5/c1-7-25(4)14-21(33-24(31)18-15-28-13-10-19(18)29)26(5)16(2)8-11-27(17(3)23(25)30)12-9-20(32-6)22(26)27/h7,10,13,15-17,20-22H,1,8-9,11-12,14H2,2-6H3,(H,28,29)/t16-,17+,20?,21-,22?,25-,26+,27?/m1/s1
InChIKeyQUJJCOBHGSKOOR-SUMCLMJDSA-N
MW455.60 g/mol
LogP4.55
Rot. Bonds4

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

[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate (PubChem CID 10276034) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
PubChem CID10276034
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2c[nH]ccc2=O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/C27H37NO5/c1-7-25(4)14-21(33-24(31)18-15-28-13-10-19(18)29)26(5)16(2)8-11-27(17(3)23(25)30)12-9-20(32-6)22(26)27/h7,10,13,15-17,20-22H,1,8-9,11-12,14H2,2-6H3,(H,28,29)/t16-,17+,20?,21-,22?,25-,26+,27?/m1/s1
InChIKeyQUJJCOBHGSKOOR-SUMCLMJDSA-N
XLogP4.55
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
CID 172809647
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 58306379
[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 138747149
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
CID 172710301
[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate
CID 25197067
S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
CID 59439290
(2R,4R,6R,7R,9R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245538
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158481217

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate (CID 10276034) is [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)c2c[nH]ccc2=O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.
What is the InChIKey of [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QUJJCOBHGSKOOR-SUMCLMJDSA-N. The full InChI is InChI=1S/C27H37NO5/c1-7-25(4)14-21(33-24(31)18-15-28-13-10-19(18)29)26(5)16(2)8-11-27(17(3)23(25)30)12-9-20(32-6)22(26)27/h7,10,13,15-17,20-22H,1,8-9,11-12,14H2,2-6H3,(H,28,29)/t16-,17+,20?,21-,22?,25-,26+,27?/m1/s1.
What are the key properties of [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate?
[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10276034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).