15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

C29H31N3O10 — CID 174236927

IUPAC15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(O[C@@H]4O[C@H](CO)C(O)[C@H](O)[C@H]4O)ccc32)cc1
InChIInChI=1S/C29H31N3O10/c1-14(34)15-4-6-16(7-5-15)31-27(38)30-11-10-19-22(32(30)28(31)39)18-9-8-17(12-20(18)42-29(19,2)3)40-26-25(37)24(36)23(35)21(13-33)41-26/h4-10,12,21-26,33,35-37H,11,13H2,1-3H3/t21-,22?,23?,24+,25-,26-/m1/s1
InChIKeyFQUCCOVRUDFSDA-MRFGQKJKSA-N
MW581.58 g/mol
LogP-0.12
Rot. Bonds5

About 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione

15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (PubChem CID 174236927) has the molecular formula C29H31N3O10 and a molecular weight of 581.58 g/mol. Its IUPAC name is 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.

Molecular Properties

Compound Name15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
PubChem CID174236927
Molecular FormulaC29H31N3O10
Molecular Weight581.58 g/mol
Exact Mass581.20
IUPAC Name15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(O[C@@H]4O[C@H](CO)C(O)[C@H](O)[C@H]4O)ccc32)cc1
InChIInChI=1S/C29H31N3O10/c1-14(34)15-4-6-16(7-5-15)31-27(38)30-11-10-19-22(32(30)28(31)39)18-9-8-17(12-20(18)42-29(19,2)3)40-26-25(37)24(36)23(35)21(13-33)41-26/h4-10,12,21-26,33,35-37H,11,13H2,1-3H3/t21-,22?,23?,24+,25-,26-/m1/s1
InChIKeyFQUCCOVRUDFSDA-MRFGQKJKSA-N
XLogP-0.12
TPSA174.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The IUPAC name of 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione (CID 174236927) is 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione.
What is the SMILES notation for 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The canonical SMILES for 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(O[C@@H]4O[C@H](CO)C(O)[C@H](O)[C@H]4O)ccc32)cc1.
What is the InChIKey of 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
The InChIKey is FQUCCOVRUDFSDA-MRFGQKJKSA-N. The full InChI is InChI=1S/C29H31N3O10/c1-14(34)15-4-6-16(7-5-15)31-27(38)30-11-10-19-22(32(30)28(31)39)18-9-8-17(12-20(18)42-29(19,2)3)40-26-25(37)24(36)23(35)21(13-33)41-26/h4-10,12,21-26,33,35-37H,11,13H2,1-3H3/t21-,22?,23?,24+,25-,26-/m1/s1.
What are the key properties of 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione?
15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione has a molecular weight of 581.58 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-acetylphenyl)-9,9-dimethyl-5-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione is sourced from PubChem (CID 174236927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).