(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C26H29N3O7 — CID 6641261

IUPAC(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(OC)c1O
InChIInChI=1S/C26H29N3O7/c1-12-13(2)23(32)26(3)16(21(12)30)11-17-15(7-8-28-24(33)27(4)25(34)29(17)28)20(26)14-9-18(35-5)22(31)19(10-14)36-6/h7,9-10,16-17,20,31H,8,11H2,1-6H3/t16-,17+,20-,26+/m0/s1
InChIKeyLNPKXGVKIZDKHJ-AMRWXGPJSA-N
MW495.53 g/mol
LogP1.85
Rot. Bonds3

About (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641261) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641261
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(OC)c1O
InChIInChI=1S/C26H29N3O7/c1-12-13(2)23(32)26(3)16(21(12)30)11-17-15(7-8-28-24(33)27(4)25(34)29(17)28)20(26)14-9-18(35-5)22(31)19(10-14)36-6/h7,9-10,16-17,20,31H,8,11H2,1-6H3/t16-,17+,20-,26+/m0/s1
InChIKeyLNPKXGVKIZDKHJ-AMRWXGPJSA-N
XLogP1.85
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641267
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641264
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641141
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641265
(2S,3S,8R,10R)-2-(3-ethoxy-4-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641255
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,11-dimethyl-13-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640691
(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641243
(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641189
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641204
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640901
(2R,3S,8R,10R)-2-(2-hydroxy-6-methoxyphenyl)-3,5,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640988
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,6-dimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641148

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641261) is (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(OC)c1O.
What is the InChIKey of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is LNPKXGVKIZDKHJ-AMRWXGPJSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-12-13(2)23(32)26(3)16(21(12)30)11-17-15(7-8-28-24(33)27(4)25(34)29(17)28)20(26)14-9-18(35-5)22(31)19(10-14)36-6/h7,9-10,16-17,20,31H,8,11H2,1-6H3/t16-,17+,20-,26+/m0/s1.
What are the key properties of (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 495.53 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).