[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate

C26H41NO9 — CID 6709358

IUPAC[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate
SMILESCO[C@@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@@H](OC(C)=O)C(=O)C=CC(=O)CCCCCCCCCCO
InChIInChI=1S/C26H41NO9/c1-18(2)21-17-35-26(33)27(21)25(32)24(34-4)23(36-19(3)29)22(31)15-14-20(30)13-11-9-7-5-6-8-10-12-16-28/h14-15,18,21,23-24,28H,5-13,16-17H2,1-4H3/t21-,23-,24+/m0/s1
InChIKeyPHTFIHHLSSVNFW-OEMFJLHTSA-N
MW511.61 g/mol
LogP3.13
Rot. Bonds18

About [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate

[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate (PubChem CID 6709358) has the molecular formula C26H41NO9 and a molecular weight of 511.61 g/mol. Its IUPAC name is [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate
PubChem CID6709358
Molecular FormulaC26H41NO9
Molecular Weight511.61 g/mol
Exact Mass511.28
IUPAC Name[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate
SMILESCO[C@@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@@H](OC(C)=O)C(=O)C=CC(=O)CCCCCCCCCCO
InChIInChI=1S/C26H41NO9/c1-18(2)21-17-35-26(33)27(21)25(32)24(34-4)23(36-19(3)29)22(31)15-14-20(30)13-11-9-7-5-6-8-10-12-16-28/h14-15,18,21,23-24,28H,5-13,16-17H2,1-4H3/t21-,23-,24+/m0/s1
InChIKeyPHTFIHHLSSVNFW-OEMFJLHTSA-N
XLogP3.13
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate?
The IUPAC name of [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate (CID 6709358) is [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate?
The canonical SMILES for [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate is CO[C@@H](C(=O)N1C(=O)OC[C@H]1C(C)C)[C@@H](OC(C)=O)C(=O)C=CC(=O)CCCCCCCCCCO.
What is the InChIKey of [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate?
The InChIKey is PHTFIHHLSSVNFW-OEMFJLHTSA-N. The full InChI is InChI=1S/C26H41NO9/c1-18(2)21-17-35-26(33)27(21)25(32)24(34-4)23(36-19(3)29)22(31)15-14-20(30)13-11-9-7-5-6-8-10-12-16-28/h14-15,18,21,23-24,28H,5-13,16-17H2,1-4H3/t21-,23-,24+/m0/s1.
What are the key properties of [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate?
[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate has a molecular weight of 511.61 g/mol, XLogP of 3.13, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate is sourced from PubChem (CID 6709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).