(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile

C26H28N4O4 — CID 58907812

IUPAC(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile
SMILESCOC1=C(C)C(=O)C2=C3C1=NCC3N1C(C2)C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C
InChIInChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,15-18,22,32H,7-8,10H2,1-5H3/t15-,16?,17-,18?,22?/m0/s1
InChIKeyOGVIOYGOGMLCGD-LZHBOOLBSA-N
MW460.53 g/mol
LogP2.21
Rot. Bonds2

About (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile

(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile (PubChem CID 58907812) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile.

Molecular Properties

Compound Name(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile
PubChem CID58907812
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile
SMILESCOC1=C(C)C(=O)C2=C3C1=NCC3N1C(C2)C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C
InChIInChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,15-18,22,32H,7-8,10H2,1-5H3/t15-,16?,17-,18?,22?/m0/s1
InChIKeyOGVIOYGOGMLCGD-LZHBOOLBSA-N
XLogP2.21
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile?
The IUPAC name of (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile (CID 58907812) is (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile.
What is the SMILES notation for (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile?
The canonical SMILES for (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile is COC1=C(C)C(=O)C2=C3C1=NCC3N1C(C2)C2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C.
What is the InChIKey of (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile?
The InChIKey is OGVIOYGOGMLCGD-LZHBOOLBSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,15-18,22,32H,7-8,10H2,1-5H3/t15-,16?,17-,18?,22?/m0/s1.
What are the key properties of (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile?
(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile is sourced from PubChem (CID 58907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).