[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

C28H35BFNO6 — CID 154618919

IUPAC[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)Nc2cc3c(cc2F)COB3O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)C1=O
InChIInChI=1S/C28H35BFNO6/c1-6-26(4)13-22(37-25(34)31-20-12-18-17(11-19(20)30)14-36-29(18)35)27(5)15(2)7-9-28(16(3)24(26)33)10-8-21(32)23(27)28/h6,11-12,15-16,22-23,35H,1,7-10,13-14H2,2-5H3,(H,31,34)/t15-,16+,22-,23+,26-,27+,28+/m1/s1
InChIKeyWWNHHVMLAORUJU-PNONWNFHSA-N
MW511.40 g/mol
LogP4.16
Rot. Bonds3

About [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (PubChem CID 154618919) has the molecular formula C28H35BFNO6 and a molecular weight of 511.40 g/mol. Its IUPAC name is [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
PubChem CID154618919
Molecular FormulaC28H35BFNO6
Molecular Weight511.40 g/mol
Exact Mass511.25
IUPAC Name[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)Nc2cc3c(cc2F)COB3O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)C1=O
InChIInChI=1S/C28H35BFNO6/c1-6-26(4)13-22(37-25(34)31-20-12-18-17(11-19(20)30)14-36-29(18)35)27(5)15(2)7-9-28(16(3)24(26)33)10-8-21(32)23(27)28/h6,11-12,15-16,22-23,35H,1,7-10,13-14H2,2-5H3,(H,31,34)/t15-,16+,22-,23+,26-,27+,28+/m1/s1
InChIKeyWWNHHVMLAORUJU-PNONWNFHSA-N
XLogP4.16
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.16
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 [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The IUPAC name of [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (CID 154618919) is [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.
What is the SMILES notation for [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The canonical SMILES for [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is C=C[C@]1(C)C[C@@H](OC(=O)Nc2cc3c(cc2F)COB3O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)C1=O.
What is the InChIKey of [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The InChIKey is WWNHHVMLAORUJU-PNONWNFHSA-N. The full InChI is InChI=1S/C28H35BFNO6/c1-6-26(4)13-22(37-25(34)31-20-12-18-17(11-19(20)30)14-36-29(18)35)27(5)15(2)7-9-28(16(3)24(26)33)10-8-21(32)23(27)28/h6,11-12,15-16,22-23,35H,1,7-10,13-14H2,2-5H3,(H,31,34)/t15-,16+,22-,23+,26-,27+,28+/m1/s1.
What are the key properties of [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
[(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate has a molecular weight of 511.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-3,9-dioxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is sourced from PubChem (CID 154618919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).