[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate

C30H44BNO7 — CID 150165596

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cc(CN)c3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H44BNO7/c1-6-28(4)13-24(29(5)17(2)7-9-30(18(3)27(28)35)10-8-23(33)26(29)30)39-25(34)16-37-20-11-19(14-32)21-15-38-31(36)22(21)12-20/h11-12,17-18,24,26-27,35-36H,6-10,13-16,32H2,1-5H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1
InChIKeyFIIIEZLNMVNJPW-VATGGSJQSA-N
MW541.49 g/mol
LogP2.87
Rot. Bonds6

About [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate

[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate (PubChem CID 150165596) has the molecular formula C30H44BNO7 and a molecular weight of 541.49 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate
PubChem CID150165596
Molecular FormulaC30H44BNO7
Molecular Weight541.49 g/mol
Exact Mass541.32
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cc(CN)c3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H44BNO7/c1-6-28(4)13-24(29(5)17(2)7-9-30(18(3)27(28)35)10-8-23(33)26(29)30)39-25(34)16-37-20-11-19(14-32)21-15-38-31(36)22(21)12-20/h11-12,17-18,24,26-27,35-36H,6-10,13-16,32H2,1-5H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1
InChIKeyFIIIEZLNMVNJPW-VATGGSJQSA-N
XLogP2.87
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate (CID 150165596) is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate is CC[C@]1(C)C[C@@H](OC(=O)COc2cc(CN)c3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate?
The InChIKey is FIIIEZLNMVNJPW-VATGGSJQSA-N. The full InChI is InChI=1S/C30H44BNO7/c1-6-28(4)13-24(29(5)17(2)7-9-30(18(3)27(28)35)10-8-23(33)26(29)30)39-25(34)16-37-20-11-19(14-32)21-15-38-31(36)22(21)12-20/h11-12,17-18,24,26-27,35-36H,6-10,13-16,32H2,1-5H3/t17-,18+,24-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate?
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate has a molecular weight of 541.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate is sourced from PubChem (CID 150165596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).