[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium

C47H47N3O7 — CID 163133099

IUPAC[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCC(O)C=Cc1ccccc1)c(OC)c(O)c2C1C#CC2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1
InChIInChI=1S/C47H46N3O7/c1-3-34-26-38-32-11-7-10-30(24-32)25-33(13-16-35-28-50(22-21-48-35)47(38)49-34)41-43(54)46(55-2)45(56-23-20-37(52)17-12-29-8-5-4-6-9-29)42-39(53)27-40(57-44(41)42)31-14-18-36(51)19-15-31/h4-12,14-15,17-19,24,26,33,35,37,40,48,51-52H,3,20-23,25,27-28H2,1-2H3,(H,53,54)/q-1/p+1
InChIKeyOMYMOLPMKKXIRA-UHFFFAOYSA-O
MW765.91 g/mol
LogP6.67
Rot. Bonds10

About [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium

[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163133099) has the molecular formula C47H47N3O7 and a molecular weight of 765.91 g/mol. Its IUPAC name is [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163133099
Molecular FormulaC47H47N3O7
Molecular Weight765.91 g/mol
Exact Mass765.34
IUPAC Name[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCC(O)C=Cc1ccccc1)c(OC)c(O)c2C1C#CC2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1
InChIInChI=1S/C47H46N3O7/c1-3-34-26-38-32-11-7-10-30(24-32)25-33(13-16-35-28-50(22-21-48-35)47(38)49-34)41-43(54)46(55-2)45(56-23-20-37(52)17-12-29-8-5-4-6-9-29)42-39(53)27-40(57-44(41)42)31-14-18-36(51)19-15-31/h4-12,14-15,17-19,24,26,33,35,37,40,48,51-52H,3,20-23,25,27-28H2,1-2H3,(H,53,54)/q-1/p+1
InChIKeyOMYMOLPMKKXIRA-UHFFFAOYSA-O
XLogP6.67
TPSA139.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163133099) is [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(OCCC(O)C=Cc1ccccc1)c(OC)c(O)c2C1C#CC2CN(CCN2)c2[n-]c(CC)cc2-c2cccc(c2)C1.
What is the InChIKey of [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is OMYMOLPMKKXIRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H46N3O7/c1-3-34-26-38-32-11-7-10-30(24-32)25-33(13-16-35-28-50(22-21-48-35)47(38)49-34)41-43(54)46(55-2)45(56-23-20-37(52)17-12-29-8-5-4-6-9-29)42-39(53)27-40(57-44(41)42)31-14-18-36(51)19-15-31/h4-12,14-15,17-19,24,26,33,35,37,40,48,51-52H,3,20-23,25,27-28H2,1-2H3,(H,53,54)/q-1/p+1.
What are the key properties of [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium?
[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 765.91 g/mol, XLogP of 6.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163133099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).