28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol

C58H66N2O11 — CID 162838246

IUPAC28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OCC(C2C(CCCOC)Oc4c5cc(c6cc(O)ccc46)OCC#CC4CNCNC46CCC(O)CC6OC52)C3O)cc1O
InChIInChI=1S/C58H66N2O11/c1-3-33-24-44(34-9-6-11-38(61)22-34)35(25-49(33)64)21-36-23-42(69-41-12-4-5-13-41)28-46-54(65)48(31-68-55(36)46)53-50(14-8-19-66-2)70-56-43-16-15-39(62)26-45(43)51-29-47(56)57(53)71-52-27-40(63)17-18-58(52)37(10-7-20-67-51)30-59-32-60-58/h6,9,11,15-16,22-26,28-29,37,40-41,48,50,52-54,57,59-65H,3-5,8,12-14,17-21,27,30-32H2,1-2H3
InChIKeyQHDWJIYQVAULLP-UHFFFAOYSA-N
MW967.17 g/mol
LogP8.52
Rot. Bonds11

About 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol

28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol (PubChem CID 162838246) has the molecular formula C58H66N2O11 and a molecular weight of 967.17 g/mol. Its IUPAC name is 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol.

Molecular Properties

Compound Name28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol
PubChem CID162838246
Molecular FormulaC58H66N2O11
Molecular Weight967.17 g/mol
Exact Mass966.47
IUPAC Name28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OCC(C2C(CCCOC)Oc4c5cc(c6cc(O)ccc46)OCC#CC4CNCNC46CCC(O)CC6OC52)C3O)cc1O
InChIInChI=1S/C58H66N2O11/c1-3-33-24-44(34-9-6-11-38(61)22-34)35(25-49(33)64)21-36-23-42(69-41-12-4-5-13-41)28-46-54(65)48(31-68-55(36)46)53-50(14-8-19-66-2)70-56-43-16-15-39(62)26-45(43)51-29-47(56)57(53)71-52-27-40(63)17-18-58(52)37(10-7-20-67-51)30-59-32-60-58/h6,9,11,15-16,22-26,28-29,37,40-41,48,50,52-54,57,59-65H,3-5,8,12-14,17-21,27,30-32H2,1-2H3
InChIKeyQHDWJIYQVAULLP-UHFFFAOYSA-N
XLogP8.52
TPSA180.59 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.17
LogP ≤ 58.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol?
The IUPAC name of 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol (CID 162838246) is 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol.
What is the SMILES notation for 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol?
The canonical SMILES for 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OCC(C2C(CCCOC)Oc4c5cc(c6cc(O)ccc46)OCC#CC4CNCNC46CCC(O)CC6OC52)C3O)cc1O.
What is the InChIKey of 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol?
The InChIKey is QHDWJIYQVAULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N2O11/c1-3-33-24-44(34-9-6-11-38(61)22-34)35(25-49(33)64)21-36-23-42(69-41-12-4-5-13-41)28-46-54(65)48(31-68-55(36)46)53-50(14-8-19-66-2)70-56-43-16-15-39(62)26-45(43)51-29-47(56)57(53)71-52-27-40(63)17-18-58(52)37(10-7-20-67-51)30-59-32-60-58/h6,9,11,15-16,22-26,28-29,37,40-41,48,50,52-54,57,59-65H,3-5,8,12-14,17-21,27,30-32H2,1-2H3.
What are the key properties of 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol?
28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol has a molecular weight of 967.17 g/mol, XLogP of 8.52, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-27-(3-methoxypropyl)-2,17,26-trioxa-9,11-diazahexacyclo[16.10.2.03,8.08,13.019,24.025,29]triaconta-18,20,22,24,29-pentaen-14-yne-5,21-diol is sourced from PubChem (CID 162838246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).