[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

C30H40BFO8 — CID 163642429

IUPAC[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESCOC[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)C[C@H]3C4C(=O)CC[C@@]3([C@@H](C)[C@@H]1O)[C@@H]42
InChIInChI=1S/C30H40BFO8/c1-15-10-18-23-19(33)8-9-30(18)16(2)27(35)28(3,14-37-5)11-21(29(15,4)26(23)30)40-22(34)13-38-20-7-6-17-12-39-31(36)24(17)25(20)32/h6-7,15-16,18,21,23,26-27,35-36H,8-14H2,1-5H3/t15-,16+,18+,21-,23?,26+,27+,28+,29+,30+/m1/s1
InChIKeyIFKJOGAVWLEJDX-NZXKVZCJSA-N
MW558.45 g/mol
LogP2.64
Rot. Bonds6

About [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (PubChem CID 163642429) has the molecular formula C30H40BFO8 and a molecular weight of 558.45 g/mol. Its IUPAC name is [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.

Molecular Properties

Compound Name[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
PubChem CID163642429
Molecular FormulaC30H40BFO8
Molecular Weight558.45 g/mol
Exact Mass558.28
IUPAC Name[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESCOC[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)C[C@H]3C4C(=O)CC[C@@]3([C@@H](C)[C@@H]1O)[C@@H]42
InChIInChI=1S/C30H40BFO8/c1-15-10-18-23-19(33)8-9-30(18)16(2)27(35)28(3,14-37-5)11-21(29(15,4)26(23)30)40-22(34)13-38-20-7-6-17-12-39-31(36)24(17)25(20)32/h6-7,15-16,18,21,23,26-27,35-36H,8-14H2,1-5H3/t15-,16+,18+,21-,23?,26+,27+,28+,29+,30+/m1/s1
InChIKeyIFKJOGAVWLEJDX-NZXKVZCJSA-N
XLogP2.64
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-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,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The IUPAC name of [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (CID 163642429) is [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.
What is the SMILES notation for [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The canonical SMILES for [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is COC[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)C[C@H]3C4C(=O)CC[C@@]3([C@@H](C)[C@@H]1O)[C@@H]42.
What is the InChIKey of [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The InChIKey is IFKJOGAVWLEJDX-NZXKVZCJSA-N. The full InChI is InChI=1S/C30H40BFO8/c1-15-10-18-23-19(33)8-9-30(18)16(2)27(35)28(3,14-37-5)11-21(29(15,4)26(23)30)40-22(34)13-38-20-7-6-17-12-39-31(36)24(17)25(20)32/h6-7,15-16,18,21,23,26-27,35-36H,8-14H2,1-5H3/t15-,16+,18+,21-,23?,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
[(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate has a molecular weight of 558.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8R,9R,10R,12S,13S,14R,15R)-13-hydroxy-12-(methoxymethyl)-8,9,12,14-tetramethyl-4-oxo-10-tetracyclo[7.5.1.01,6.05,15]pentadecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is sourced from PubChem (CID 163642429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).