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

C35H53NO4 — CID 44597940

IUPAC10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,2,9,9-tetramethyl-10-oxodecanoic acid
SMILESCC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIInChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/m0/s1
InChIKeyYRNGHDGAXGHHKC-UNPBUSPFSA-N
MW551.81 g/mol
LogP7.93
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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-10-oxodecanoic acid (PubChem CID 44597940) has the molecular formula C35H53NO4 and a molecular weight of 551.81 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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-10-oxodecanoic acid
PubChem CID44597940
Molecular FormulaC35H53NO4
Molecular Weight551.81 g/mol
Exact Mass551.40
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]-2,2,9,9-tetramethyl-10-oxodecanoic acid
SMILESCC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIInChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/m0/s1
InChIKeyYRNGHDGAXGHHKC-UNPBUSPFSA-N
XLogP7.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.81
LogP ≤ 57.93
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]-2,2,9,9-tetramethyl-10-oxodecanoic acid with MolForge

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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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-10-oxodecanoic acid (CID 44597940) 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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-10-oxodecanoic acid is CC(C)(CCCCCCC(C)(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]-2,2,9,9-tetramethyl-10-oxodecanoic acid?
The InChIKey is YRNGHDGAXGHHKC-UNPBUSPFSA-N. The full InChI is InChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/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]-2,2,9,9-tetramethyl-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]-2,2,9,9-tetramethyl-10-oxodecanoic acid has a molecular weight of 551.81 g/mol, XLogP of 7.93, 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]-2,2,9,9-tetramethyl-10-oxodecanoic acid is sourced from PubChem (CID 44597940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).