methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate

C25H32N2O6 — CID 153284532

IUPACmethyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
SMILESCC[C@]12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)[C@@](O)(C(=O)OC)C1)[C@@H]2O
InChIInChI=1S/C25H32N2O6/c1-4-24-12-7-13-26(15-11-20(28)32-2)14-10-18-17-8-5-6-9-19(17)27(21(18)22(24)29)25(31,16-24)23(30)33-3/h5-6,8-9,11,15,22,29,31H,4,7,10,12-14,16H2,1-3H3/b15-11+/t22-,24-,25-/m0/s1
InChIKeyCCZDUKAHDMODNO-FSWLQUBRSA-N
MW456.54 g/mol
LogP2.62
Rot. Bonds4

About methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate

methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate (PubChem CID 153284532) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
PubChem CID153284532
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namemethyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
SMILESCC[C@]12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)[C@@](O)(C(=O)OC)C1)[C@@H]2O
InChIInChI=1S/C25H32N2O6/c1-4-24-12-7-13-26(15-11-20(28)32-2)14-10-18-17-8-5-6-9-19(17)27(21(18)22(24)29)25(31,16-24)23(30)33-3/h5-6,8-9,11,15,22,29,31H,4,7,10,12-14,16H2,1-3H3/b15-11+/t22-,24-,25-/m0/s1
InChIKeyCCZDUKAHDMODNO-FSWLQUBRSA-N
XLogP2.62
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?
The IUPAC name of methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate (CID 153284532) is methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate.
What is the SMILES notation for methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?
The canonical SMILES for methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate is CC[C@]12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)[C@@](O)(C(=O)OC)C1)[C@@H]2O.
What is the InChIKey of methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?
The InChIKey is CCZDUKAHDMODNO-FSWLQUBRSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-4-24-12-7-13-26(15-11-20(28)32-2)14-10-18-17-8-5-6-9-19(17)27(21(18)22(24)29)25(31,16-24)23(30)33-3/h5-6,8-9,11,15,22,29,31H,4,7,10,12-14,16H2,1-3H3/b15-11+/t22-,24-,25-/m0/s1.
What are the key properties of methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate?
methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate is sourced from PubChem (CID 153284532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).