2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide

C25H29BINO8 — CID 88947367

IUPAC2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide
SMILESCC1(C)OB(C2=C3CC4CC5CC(=O)C(C(N)=O)=C(O)C5C(=O)C4=C(O)C4I3C4(O)C=C2)OC1(C)C
InChIInChI=1S/C25H29BINO8/c1-23(2)24(3,4)36-26(35-23)12-5-6-25(34)21-20(32)16-10(8-13(12)27(21)25)7-11-9-14(29)17(22(28)33)19(31)15(11)18(16)30/h5-6,10-11,15,21,31-32,34H,7-9H2,1-4H3,(H2,28,33)
InChIKeyRUIOYHDFYGCRCM-UHFFFAOYSA-N
MW609.22 g/mol
LogP2.33
Rot. Bonds2

About 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide

2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide (PubChem CID 88947367) has the molecular formula C25H29BINO8 and a molecular weight of 609.22 g/mol. Its IUPAC name is 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide.

Molecular Properties

Compound Name2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide
PubChem CID88947367
Molecular FormulaC25H29BINO8
Molecular Weight609.22 g/mol
Exact Mass609.10
IUPAC Name2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide
SMILESCC1(C)OB(C2=C3CC4CC5CC(=O)C(C(N)=O)=C(O)C5C(=O)C4=C(O)C4I3C4(O)C=C2)OC1(C)C
InChIInChI=1S/C25H29BINO8/c1-23(2)24(3,4)36-26(35-23)12-5-6-25(34)21-20(32)16-10(8-13(12)27(21)25)7-11-9-14(29)17(22(28)33)19(31)15(11)18(16)30/h5-6,10-11,15,21,31-32,34H,7-9H2,1-4H3,(H2,28,33)
InChIKeyRUIOYHDFYGCRCM-UHFFFAOYSA-N
XLogP2.33
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.22
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide with MolForge

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Related Compounds

1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide
CID 70804528
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
(6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 90005229
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598

Frequently Asked Questions

What is the IUPAC name of 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide?
The IUPAC name of 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide (CID 88947367) is 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide.
What is the SMILES notation for 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide?
The canonical SMILES for 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide is CC1(C)OB(C2=C3CC4CC5CC(=O)C(C(N)=O)=C(O)C5C(=O)C4=C(O)C4I3C4(O)C=C2)OC1(C)C.
What is the InChIKey of 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide?
The InChIKey is RUIOYHDFYGCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BINO8/c1-23(2)24(3,4)36-26(35-23)12-5-6-25(34)21-20(32)16-10(8-13(12)27(21)25)7-11-9-14(29)17(22(28)33)19(31)15(11)18(16)30/h5-6,10-11,15,21,31-32,34H,7-9H2,1-4H3,(H2,28,33).
What are the key properties of 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide?
2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide has a molecular weight of 609.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide is sourced from PubChem (CID 88947367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).