1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate

C40H52N2O10 — CID 123525743

IUPAC1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
SMILESCC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C40H52N2O10/c1-23(51-29(43)11-5-3-7-17-41-35(45)31-25-13-15-39(25)21-27(39)33(31)37(41)47)49-19-9-10-20-50-24(2)52-30(44)12-6-4-8-18-42-36(46)32-26-14-16-40(26)22-28(40)34(32)38(42)48/h13-16,23-28,45-48H,3-12,17-22H2,1-2H3
InChIKeyPYDSHOZSSSFTJO-UHFFFAOYSA-N
MW720.86 g/mol
LogP6.81
Rot. Bonds21

About 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate

1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate (PubChem CID 123525743) has the molecular formula C40H52N2O10 and a molecular weight of 720.86 g/mol. Its IUPAC name is 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate.

Molecular Properties

Compound Name1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
PubChem CID123525743
Molecular FormulaC40H52N2O10
Molecular Weight720.86 g/mol
Exact Mass720.36
IUPAC Name1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
SMILESCC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C40H52N2O10/c1-23(51-29(43)11-5-3-7-17-41-35(45)31-25-13-15-39(25)21-27(39)33(31)37(41)47)49-19-9-10-20-50-24(2)52-30(44)12-6-4-8-18-42-36(46)32-26-14-16-40(26)22-28(40)34(32)38(42)48/h13-16,23-28,45-48H,3-12,17-22H2,1-2H3
InChIKeyPYDSHOZSSSFTJO-UHFFFAOYSA-N
XLogP6.81
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate with MolForge

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Related Compounds

1-Butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
CID 90815712
1-Butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
CID 90834173
1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
CID 91447607
1-[4-[1-[6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)-1-hydroxyhexoxy]ethoxy]butoxy]ethyl 6-(8,10-dihydroxy-5,6-dimethyl-9-azatricyclo[5.3.0.02,5]deca-1(10),3,7-trien-9-yl)hexanoate
CID 91567403
1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 124033160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The IUPAC name of 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate (CID 123525743) is 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate.
What is the SMILES notation for 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The canonical SMILES for 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate is CC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23.
What is the InChIKey of 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
The InChIKey is PYDSHOZSSSFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O10/c1-23(51-29(43)11-5-3-7-17-41-35(45)31-25-13-15-39(25)21-27(39)33(31)37(41)47)49-19-9-10-20-50-24(2)52-30(44)12-6-4-8-18-42-36(46)32-26-14-16-40(26)22-28(40)34(32)38(42)48/h13-16,23-28,45-48H,3-12,17-22H2,1-2H3.
What are the key properties of 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate?
1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate has a molecular weight of 720.86 g/mol, XLogP of 6.81, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate is sourced from PubChem (CID 123525743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).