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

C29H39N3O5 — CID 10815550

IUPAC[(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCNC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)[C@]2(C)C=C[C@@]1(OC)O2
InChIInChI=1S/C29H39N3O5/c1-18(2)21-10-8-19(3)22-15-25(36-26(33)11-9-20-16-32(6)17-31-20)28(4)12-13-29(35-7,37-28)24(14-23(21)22)27(34)30-5/h8-9,11-14,16-18,21-23,25H,10,15H2,1-7H3,(H,30,34)/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1
InChIKeyJGTVZDWLNNFQIC-RZQXXOGCSA-N
MW509.65 g/mol
LogP3.96
Rot. Bonds6

About [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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 10815550) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID10815550
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name[(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCNC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)[C@]2(C)C=C[C@@]1(OC)O2
InChIInChI=1S/C29H39N3O5/c1-18(2)21-10-8-19(3)22-15-25(36-26(33)11-9-20-16-32(6)17-31-20)28(4)12-13-29(35-7,37-28)24(14-23(21)22)27(34)30-5/h8-9,11-14,16-18,21-23,25H,10,15H2,1-7H3,(H,30,34)/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1
InChIKeyJGTVZDWLNNFQIC-RZQXXOGCSA-N
XLogP3.96
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 10815550) is [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CNC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)[C@]2(C)C=C[C@@]1(OC)O2.
What is the InChIKey of [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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 JGTVZDWLNNFQIC-RZQXXOGCSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-18(2)21-10-8-19(3)22-15-25(36-26(33)11-9-20-16-32(6)17-31-20)28(4)12-13-29(35-7,37-28)24(14-23(21)22)27(34)30-5/h8-9,11-14,16-18,21-23,25H,10,15H2,1-7H3,(H,30,34)/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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 509.65 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10E,12R)-12-methoxy-1,5-dimethyl-11-(methylcarbamoyl)-8-propan-2-yl-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 10815550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).