[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C37H52N2O8 — CID 91151830

IUPAC[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESC=CCC(=CC(C)CCOC=O)C(=O)CC[C@@H](C)C(CCc1cccnc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(C)C[C@@H](C)CO1
InChIInChI=1S/C37H52N2O8/c1-6-10-30(21-26(2)17-20-45-25-40)32(41)15-13-28(4)33(16-14-29-11-9-18-38-23-29)47-36(44)31-12-7-8-19-39(31)35(43)34(42)37(5)22-27(3)24-46-37/h6,9,11,18,21,23,25-28,31,33H,1,7-8,10,12-17,19-20,22,24H2,2-5H3/t26?,27-,28-,31+,33?,37-/m1/s1
InChIKeyGRIXBALRXDYHNR-JHDUBEHSSA-N
MW652.83 g/mol
LogP5.38
Rot. Bonds19

About [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 91151830) has the molecular formula C37H52N2O8 and a molecular weight of 652.83 g/mol. Its IUPAC name is [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID91151830
Molecular FormulaC37H52N2O8
Molecular Weight652.83 g/mol
Exact Mass652.37
IUPAC Name[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESC=CCC(=CC(C)CCOC=O)C(=O)CC[C@@H](C)C(CCc1cccnc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(C)C[C@@H](C)CO1
InChIInChI=1S/C37H52N2O8/c1-6-10-30(21-26(2)17-20-45-25-40)32(41)15-13-28(4)33(16-14-29-11-9-18-38-23-29)47-36(44)31-12-7-8-19-39(31)35(43)34(42)37(5)22-27(3)24-46-37/h6,9,11,18,21,23,25-28,31,33H,1,7-8,10,12-17,19-20,22,24H2,2-5H3/t26?,27-,28-,31+,33?,37-/m1/s1
InChIKeyGRIXBALRXDYHNR-JHDUBEHSSA-N
XLogP5.38
TPSA129.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 91151830) is [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is C=CCC(=CC(C)CCOC=O)C(=O)CC[C@@H](C)C(CCc1cccnc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(C)C[C@@H](C)CO1.
What is the InChIKey of [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is GRIXBALRXDYHNR-JHDUBEHSSA-N. The full InChI is InChI=1S/C37H52N2O8/c1-6-10-30(21-26(2)17-20-45-25-40)32(41)15-13-28(4)33(16-14-29-11-9-18-38-23-29)47-36(44)31-12-7-8-19-39(31)35(43)34(42)37(5)22-27(3)24-46-37/h6,9,11,18,21,23,25-28,31,33H,1,7-8,10,12-17,19-20,22,24H2,2-5H3/t26?,27-,28-,31+,33?,37-/m1/s1.
What are the key properties of [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
[(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 652.83 g/mol, XLogP of 5.38, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-12-formyloxy-4,10-dimethyl-7-oxo-8-prop-2-enyl-1-pyridin-3-yldodec-8-en-3-yl] (2S)-1-[2-[(2R,4R)-2,4-dimethyloxolan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 91151830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).