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

C32H33N3O6 — CID 6641412

IUPAC(2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C32H33N3O6/c1-19-20(2)28(38)32(4)26(21-10-12-23(13-11-21)41-17-16-36)24-14-15-33-29(39)34(22-8-6-5-7-9-22)30(40)35(33)25(24)18-31(32,3)27(19)37/h5-14,25-26,36H,15-18H2,1-4H3/t25-,26+,31+,32-/m1/s1
InChIKeyPOYZZLWXGYVPTO-SGDGVZKBSA-N
MW555.63 g/mol
LogP3.34
Rot. Bonds5

About (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641412) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641412
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name(2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C32H33N3O6/c1-19-20(2)28(38)32(4)26(21-10-12-23(13-11-21)41-17-16-36)24-14-15-33-29(39)34(22-8-6-5-7-9-22)30(40)35(33)25(24)18-31(32,3)27(19)37/h5-14,25-26,36H,15-18H2,1-4H3/t25-,26+,31+,32-/m1/s1
InChIKeyPOYZZLWXGYVPTO-SGDGVZKBSA-N
XLogP3.34
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641412) is (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]2(C)C1=O.
What is the InChIKey of (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is POYZZLWXGYVPTO-SGDGVZKBSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-19-20(2)28(38)32(4)26(21-10-12-23(13-11-21)41-17-16-36)24-14-15-33-29(39)34(22-8-6-5-7-9-22)30(40)35(33)25(24)18-31(32,3)27(19)37/h5-14,25-26,36H,15-18H2,1-4H3/t25-,26+,31+,32-/m1/s1.
What are the key properties of (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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 555.63 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,10R)-2-[4-(2-hydroxyethoxy)phenyl]-3,5,6,8-tetramethyl-13-phenyl-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 6641412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).