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

C32H47NO4 — CID 11364225

IUPAC10-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
SMILESCOC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C32H47NO4/c1-36-30(34)14-6-4-2-3-5-7-15-31(35)37-26-17-16-25-21-29-27-13-8-9-18-32(27,28(25)22-26)19-20-33(29)23-24-11-10-12-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,32+/m0/s1
InChIKeyBHKXQYNUEGAIAZ-RTKAOUNRSA-N
MW509.73 g/mol
LogP6.74
Rot. Bonds12

About 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

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 (PubChem CID 11364225) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID11364225
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name10-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
SMILESCOC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C32H47NO4/c1-36-30(34)14-6-4-2-3-5-7-15-31(35)37-26-17-16-25-21-29-27-13-8-9-18-32(27,28(25)22-26)19-20-33(29)23-24-11-10-12-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,32+/m0/s1
InChIKeyBHKXQYNUEGAIAZ-RTKAOUNRSA-N
XLogP6.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 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?
The InChIKey is BHKXQYNUEGAIAZ-RTKAOUNRSA-N. The full InChI is InChI=1S/C32H47NO4/c1-36-30(34)14-6-4-2-3-5-7-15-31(35)37-26-17-16-25-21-29-27-13-8-9-18-32(27,28(25)22-26)19-20-33(29)23-24-11-10-12-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.73 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11364225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).