2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol

C63H60N6O7 — CID 163415585

IUPAC2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol
SMILESCOc1ccc2c3c4n(c2c1)C(c1cccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)C(c1cccc(C)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)C(c1cccc(OC)c1O)CC4=NCC3
InChIInChI=1S/C63H60N6O7/c1-34-16-19-38-41-22-25-65-48-32-54(45-12-8-14-56(75-5)62(45)71)69-52-30-37(74-4)18-21-40(52)43-24-27-66-49(60(43)69)33-55(46-13-9-15-57(76-6)63(46)72)68-51-29-36(73-3)17-20-39(51)42-23-26-64-47(59(42)68)31-53(67(58(41)48)50(38)28-34)44-11-7-10-35(2)61(44)70/h7-21,28-30,53-55,70-72H,22-27,31-33H2,1-6H3
InChIKeyFTOKLOJTTQXIQI-UHFFFAOYSA-N
MW1013.21 g/mol
LogP11.71
Rot. Bonds7

About 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol

2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol (PubChem CID 163415585) has the molecular formula C63H60N6O7 and a molecular weight of 1013.21 g/mol. Its IUPAC name is 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol.

Molecular Properties

Compound Name2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol
PubChem CID163415585
Molecular FormulaC63H60N6O7
Molecular Weight1013.21 g/mol
Exact Mass1012.45
IUPAC Name2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol
SMILESCOc1ccc2c3c4n(c2c1)C(c1cccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)C(c1cccc(C)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)C(c1cccc(OC)c1O)CC4=NCC3
InChIInChI=1S/C63H60N6O7/c1-34-16-19-38-41-22-25-65-48-32-54(45-12-8-14-56(75-5)62(45)71)69-52-30-37(74-4)18-21-40(52)43-24-27-66-49(60(43)69)33-55(46-13-9-15-57(76-6)63(46)72)68-51-29-36(73-3)17-20-39(51)42-23-26-64-47(59(42)68)31-53(67(58(41)48)50(38)28-34)44-11-7-10-35(2)61(44)70/h7-21,28-30,53-55,70-72H,22-27,31-33H2,1-6H3
InChIKeyFTOKLOJTTQXIQI-UHFFFAOYSA-N
XLogP11.71
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.21
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol?
The IUPAC name of 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol (CID 163415585) is 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol.
What is the SMILES notation for 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol?
The canonical SMILES for 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol is COc1ccc2c3c4n(c2c1)C(c1cccc(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)C(c1cccc(C)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)C(c1cccc(OC)c1O)CC4=NCC3.
What is the InChIKey of 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol?
The InChIKey is FTOKLOJTTQXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N6O7/c1-34-16-19-38-41-22-25-65-48-32-54(45-12-8-14-56(75-5)62(45)71)69-52-30-37(74-4)18-21-40(52)43-24-27-66-49(60(43)69)33-55(46-13-9-15-57(76-6)63(46)72)68-51-29-36(73-3)17-20-39(51)42-23-26-64-47(59(42)68)31-53(67(58(41)48)50(38)28-34)44-11-7-10-35(2)61(44)70/h7-21,28-30,53-55,70-72H,22-27,31-33H2,1-6H3.
What are the key properties of 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol?
2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol has a molecular weight of 1013.21 g/mol, XLogP of 11.71, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17,31-bis(2-hydroxy-3-methoxyphenyl)-21,35-dimethoxy-7-methyl-4,14,18,28,32,42-hexazadecacyclo[30.10.1.14,11.118,25.05,10.019,24.033,38.039,43.015,45.029,44]pentatetraconta-1(42),5(10),6,8,11(45),14,19(24),20,22,25(44),28,33(38),34,36,39(43)-pentadecaen-3-yl]-6-methylphenol is sourced from PubChem (CID 163415585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).