methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

C26H33NO9 — CID 54676856

IUPACmethyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CNC1=O)[C@H]3C
InChIInChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16-/t13-,14-,15-,20-,21-,22-,25+,26+/m1/s1
InChIKeyDTURANKMSHIDDI-MCQHSTTOSA-N
MW503.55 g/mol
LogP1.69
Rot. Bonds5

About methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (PubChem CID 54676856) has the molecular formula C26H33NO9 and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
PubChem CID54676856
Molecular FormulaC26H33NO9
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Namemethyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CNC1=O)[C@H]3C
InChIInChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16-/t13-,14-,15-,20-,21-,22-,25+,26+/m1/s1
InChIKeyDTURANKMSHIDDI-MCQHSTTOSA-N
XLogP1.69
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (CID 54676856) is methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CNC1=O)[C@H]3C.
What is the InChIKey of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The InChIKey is DTURANKMSHIDDI-MCQHSTTOSA-N. The full InChI is InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16-/t13-,14-,15-,20-,21-,22-,25+,26+/m1/s1.
What are the key properties of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is sourced from PubChem (CID 54676856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).