1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol

C51H74N2O4 — CID 46880397

IUPAC1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol
SMILESOC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C51H74N2O4/c54-40(34-56-42-20-18-38-28-48-44-16-4-6-22-50(44,46(38)30-42)24-26-52(48)32-36-10-8-11-36)14-2-1-3-15-41(55)35-57-43-21-19-39-29-49-45-17-5-7-23-51(45,47(39)31-43)25-27-53(49)33-37-12-9-13-37/h18-21,30-31,36-37,40-41,44-45,48-49,54-55H,1-17,22-29,32-35H2/t40?,41?,44-,45-,48+,49+,50+,51+/m0/s1
InChIKeyIFHGWDZWXNZOEY-OCHHMNNESA-N
MW779.16 g/mol
LogP9.53
Rot. Bonds16

About 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol

1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol (PubChem CID 46880397) has the molecular formula C51H74N2O4 and a molecular weight of 779.16 g/mol. Its IUPAC name is 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol.

Molecular Properties

Compound Name1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol
PubChem CID46880397
Molecular FormulaC51H74N2O4
Molecular Weight779.16 g/mol
Exact Mass778.56
IUPAC Name1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol
SMILESOC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C51H74N2O4/c54-40(34-56-42-20-18-38-28-48-44-16-4-6-22-50(44,46(38)30-42)24-26-52(48)32-36-10-8-11-36)14-2-1-3-15-41(55)35-57-43-21-19-39-29-49-45-17-5-7-23-51(45,47(39)31-43)25-27-53(49)33-37-12-9-13-37/h18-21,30-31,36-37,40-41,44-45,48-49,54-55H,1-17,22-29,32-35H2/t40?,41?,44-,45-,48+,49+,50+,51+/m0/s1
InChIKeyIFHGWDZWXNZOEY-OCHHMNNESA-N
XLogP9.53
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.16
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol?
The IUPAC name of 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol (CID 46880397) is 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol.
What is the SMILES notation for 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol?
The canonical SMILES for 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol is OC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol?
The InChIKey is IFHGWDZWXNZOEY-OCHHMNNESA-N. The full InChI is InChI=1S/C51H74N2O4/c54-40(34-56-42-20-18-38-28-48-44-16-4-6-22-50(44,46(38)30-42)24-26-52(48)32-36-10-8-11-36)14-2-1-3-15-41(55)35-57-43-21-19-39-29-49-45-17-5-7-23-51(45,47(39)31-43)25-27-53(49)33-37-12-9-13-37/h18-21,30-31,36-37,40-41,44-45,48-49,54-55H,1-17,22-29,32-35H2/t40?,41?,44-,45-,48+,49+,50+,51+/m0/s1.
What are the key properties of 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol?
1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol has a molecular weight of 779.16 g/mol, XLogP of 9.53, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]nonane-2,8-diol is sourced from PubChem (CID 46880397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).