[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid

C30H40BNO7 — CID 172710301

IUPAC[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
SMILESC=C[C@]1(C)C[C@@H](N(C(=O)O)C(=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C30H40BNO7/c1-7-28(4)15-23(32(27(35)36)26(34)19-8-9-20-16-39-31(37)21(20)14-19)29(5)17(2)10-12-30(18(3)25(28)33)13-11-22(38-6)24(29)30/h7-9,14,17-18,22-24,37H,1,10-13,15-16H2,2-6H3,(H,35,36)/t17-,18+,22-,23-,24-,28-,29+,30+/m1/s1
InChIKeyFDTDAJKBEUSEEJ-AZCWKOBPSA-N
MW537.46 g/mol
LogP4.04
Rot. Bonds4

About [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid

[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid (PubChem CID 172710301) has the molecular formula C30H40BNO7 and a molecular weight of 537.46 g/mol. Its IUPAC name is [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid.

Molecular Properties

Compound Name[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
PubChem CID172710301
Molecular FormulaC30H40BNO7
Molecular Weight537.46 g/mol
Exact Mass537.29
IUPAC Name[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
SMILESC=C[C@]1(C)C[C@@H](N(C(=O)O)C(=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C30H40BNO7/c1-7-28(4)15-23(32(27(35)36)26(34)19-8-9-20-16-39-31(37)21(20)14-19)29(5)17(2)10-12-30(18(3)25(28)33)13-11-22(38-6)24(29)30/h7-9,14,17-18,22-24,37H,1,10-13,15-16H2,2-6H3,(H,35,36)/t17-,18+,22-,23-,24-,28-,29+,30+/m1/s1
InChIKeyFDTDAJKBEUSEEJ-AZCWKOBPSA-N
XLogP4.04
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid?
The IUPAC name of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid (CID 172710301) is [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid.
What is the SMILES notation for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid?
The canonical SMILES for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid is C=C[C@]1(C)C[C@@H](N(C(=O)O)C(=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O.
What is the InChIKey of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid?
The InChIKey is FDTDAJKBEUSEEJ-AZCWKOBPSA-N. The full InChI is InChI=1S/C30H40BNO7/c1-7-28(4)15-23(32(27(35)36)26(34)19-8-9-20-16-39-31(37)21(20)14-19)29(5)17(2)10-12-30(18(3)25(28)33)13-11-22(38-6)24(29)30/h7-9,14,17-18,22-24,37H,1,10-13,15-16H2,2-6H3,(H,35,36)/t17-,18+,22-,23-,24-,28-,29+,30+/m1/s1.
What are the key properties of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid?
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid has a molecular weight of 537.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid is sourced from PubChem (CID 172710301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).