[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)

C113H161B5O17 — CID 159143007

IUPAC[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/4C23H33BO3.C21H29BO5/c4*1-13-8-9-17-22(4,5)10-7-11-23(17,6)18-16-12-14(2)15(3)19(24(25)26)21(16)27-20(13)18;1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h4*12-13,17,25-26H,7-11H2,1-6H3;10-11,14,23-26H,5-9H2,1-4H3/t4*13?,17-,23-;11?,14-,21-/m11111/s1
InChIKeyKIICPQPDXILYKO-UBYURIAISA-N
MW1845.57 g/mol
LogP22.35
Rot. Bonds5

About [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)

[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) (PubChem CID 159143007) has the molecular formula C113H161B5O17 and a molecular weight of 1845.57 g/mol. Its IUPAC name is [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid).

Molecular Properties

Compound Name[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)
PubChem CID159143007
Molecular FormulaC113H161B5O17
Molecular Weight1845.57 g/mol
Exact Mass1845.22
IUPAC Name[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/4C23H33BO3.C21H29BO5/c4*1-13-8-9-17-22(4,5)10-7-11-23(17,6)18-16-12-14(2)15(3)19(24(25)26)21(16)27-20(13)18;1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h4*12-13,17,25-26H,7-11H2,1-6H3;10-11,14,23-26H,5-9H2,1-4H3/t4*13?,17-,23-;11?,14-,21-/m11111/s1
InChIKeyKIICPQPDXILYKO-UBYURIAISA-N
XLogP22.35
TPSA308.46 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.57
LogP ≤ 522.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)?
The IUPAC name of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) (CID 159143007) is [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid).
What is the SMILES notation for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)?
The canonical SMILES for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) is CC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(B(O)O)c(O)c(O)cc21.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.Cc1cc2c3c(oc2c(B(O)O)c1C)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.
What is the InChIKey of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)?
The InChIKey is KIICPQPDXILYKO-UBYURIAISA-N. The full InChI is InChI=1S/4C23H33BO3.C21H29BO5/c4*1-13-8-9-17-22(4,5)10-7-11-23(17,6)18-16-12-14(2)15(3)19(24(25)26)21(16)27-20(13)18;1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(23)17(24)16(22(25)26)19(12)27-18(11)15/h4*12-13,17,25-26H,7-11H2,1-6H3;10-11,14,23-26H,5-9H2,1-4H3/t4*13?,17-,23-;11?,14-,21-/m11111/s1.
What are the key properties of [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid)?
[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) has a molecular weight of 1845.57 g/mol, XLogP of 22.35, 5 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid;tetrakis([(2R,7R)-2,6,6,10,15,16-hexamethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13(18),14,16-tetraen-14-yl]boronic acid) is sourced from PubChem (CID 159143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).