10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid

C33H49NO4 — CID 44597831

IUPAC10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid
SMILESCC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIInChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
InChIKeyCOZHNMYHYJDWAU-FPZANPRSSA-N
MW523.76 g/mol
LogP7.15
Rot. Bonds12

About 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid

10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid (PubChem CID 44597831) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid
PubChem CID44597831
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Name10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid
SMILESCC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIInChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
InChIKeyCOZHNMYHYJDWAU-FPZANPRSSA-N
XLogP7.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid with MolForge

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Related Compounds

Dextromethorphan hydrobromide monohydrate
CID 5462351
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 9897164
Mcl-145
CID 10462426
bis[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] butanedioate
CID 44406697
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-methylcarbamate
CID 44427180
bis-((-)-N-propargylmorphinan-3-yl) sebacoylate
CID 44406704
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] butanedioate
CID 10078468
bis[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 11204993
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate
CID 11262815
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate
CID 11308721
10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 1-O-methyl decanedioate
CID 11364225
10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 11677662

Frequently Asked Questions

What is the IUPAC name of 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid?
The IUPAC name of 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid (CID 44597831) is 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid.
What is the SMILES notation for 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid?
The canonical SMILES for 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid is CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O.
What is the InChIKey of 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid?
The InChIKey is COZHNMYHYJDWAU-FPZANPRSSA-N. The full InChI is InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1.
What are the key properties of 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid?
10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid has a molecular weight of 523.76 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,9-dimethyl-10-oxodecanoic acid is sourced from PubChem (CID 44597831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).