[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C33H46N2O9 — CID 163193446

IUPAC[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H46N2O9/c1-19(2)23-9-7-20(3)24-14-27(43-28(37)10-8-22-15-35(5)18-34-22)32(4)11-12-33(40-6,44-32)21(13-25(23)24)16-41-31-30(39)29(38)26(36)17-42-31/h7-8,10-13,15,18-19,23-27,29-31,36,38-39H,9,14,16-17H2,1-6H3/b10-8+,21-13?/t23-,24-,25+,26+,27+,29+,30+,31+,32+,33-/m1/s1
InChIKeyNFDRTHOLSNXDNN-FEFXOWHESA-N
MW614.74 g/mol
LogP2.67
Rot. Bonds8

About [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 163193446) has the molecular formula C33H46N2O9 and a molecular weight of 614.74 g/mol. Its IUPAC name is [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID163193446
Molecular FormulaC33H46N2O9
Molecular Weight614.74 g/mol
Exact Mass614.32
IUPAC Name[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H46N2O9/c1-19(2)23-9-7-20(3)24-14-27(43-28(37)10-8-22-15-35(5)18-34-22)32(4)11-12-33(40-6,44-32)21(13-25(23)24)16-41-31-30(39)29(38)26(36)17-42-31/h7-8,10-13,15,18-19,23-27,29-31,36,38-39H,9,14,16-17H2,1-6H3/b10-8+,21-13?/t23-,24-,25+,26+,27+,29+,30+,31+,32+,33-/m1/s1
InChIKeyNFDRTHOLSNXDNN-FEFXOWHESA-N
XLogP2.67
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 163193446) is [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is NFDRTHOLSNXDNN-FEFXOWHESA-N. The full InChI is InChI=1S/C33H46N2O9/c1-19(2)23-9-7-20(3)24-14-27(43-28(37)10-8-22-15-35(5)18-34-22)32(4)11-12-33(40-6,44-32)21(13-25(23)24)16-41-31-30(39)29(38)26(36)17-42-31/h7-8,10-13,15,18-19,23-27,29-31,36,38-39H,9,14,16-17H2,1-6H3/b10-8+,21-13?/t23-,24-,25+,26+,27+,29+,30+,31+,32+,33-/m1/s1.
What are the key properties of [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 614.74 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 163193446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).