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

C41H58N2O10 — CID 91567403

IUPAC1-[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
SMILESCC(OCCCCOC(C)OC(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC1(C)C2C
InChIInChI=1S/C41H58N2O10/c1-24-32-33(27-15-17-40(24,27)4)37(47)42(36(32)46)19-9-5-7-13-30(44)52-25(2)50-21-11-12-22-51-26(3)53-31(45)14-8-6-10-20-43-38(48)34-28-16-18-41(28)23-29(41)35(34)39(43)49/h15-18,24-29,31,45-49H,5-14,19-23H2,1-4H3
InChIKeyCZZFDAANZROFBH-UHFFFAOYSA-N
MW738.92 g/mol
LogP7.23
Rot. Bonds22

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)-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

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 (PubChem CID 91567403) has the molecular formula C41H58N2O10 and a molecular weight of 738.92 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)-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.

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)-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
PubChem CID91567403
Molecular FormulaC41H58N2O10
Molecular Weight738.92 g/mol
Exact Mass738.41
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)-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
SMILESCC(OCCCCOC(C)OC(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC1(C)C2C
InChIInChI=1S/C41H58N2O10/c1-24-32-33(27-15-17-40(24,27)4)37(47)42(36(32)46)19-9-5-7-13-30(44)52-25(2)50-21-11-12-22-51-26(3)53-31(45)14-8-6-10-20-43-38(48)34-28-16-18-41(28)23-29(41)35(34)39(43)49/h15-18,24-29,31,45-49H,5-14,19-23H2,1-4H3
InChIKeyCZZFDAANZROFBH-UHFFFAOYSA-N
XLogP7.23
TPSA165.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 57.23
H-Bond Donors ≤ 55
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)-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 with MolForge

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Launch Full Analysis

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
6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid
CID 91027587
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-Pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 91495870
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
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)-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?
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)-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) 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)-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.
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)-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?
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)-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 is CC(OCCCCOC(C)OC(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC1(C)C2C.
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)-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?
The InChIKey is CZZFDAANZROFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O10/c1-24-32-33(27-15-17-40(24,27)4)37(47)42(36(32)46)19-9-5-7-13-30(44)52-25(2)50-21-11-12-22-51-26(3)53-31(45)14-8-6-10-20-43-38(48)34-28-16-18-41(28)23-29(41)35(34)39(43)49/h15-18,24-29,31,45-49H,5-14,19-23H2,1-4H3.
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)-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?
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 has a molecular weight of 738.92 g/mol, XLogP of 7.23, 22 rotatable bonds, 5 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)-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 is sourced from PubChem (CID 91567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).