[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate

C40H64BF4NO10 — CID 15975730

IUPAC[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate
SMILESCC[C@H]1CCC[C@@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.F[B-](F)(F)F
InChIInChI=1S/C40H63NO10.BF4/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40;2-1(3,4)5/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3;/q;-1/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33-,35+,37+,38-,39-,40+;/m1./s1
InChIKeyLXWQIZSONPVWSQ-NUJASIDMSA-O
MW805.75 g/mol
LogP5.42
Rot. Bonds9

About [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate

[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate (PubChem CID 15975730) has the molecular formula C40H64BF4NO10 and a molecular weight of 805.75 g/mol. Its IUPAC name is [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate
PubChem CID15975730
Molecular FormulaC40H64BF4NO10
Molecular Weight805.75 g/mol
Exact Mass805.46
IUPAC Name[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate
SMILESCC[C@H]1CCC[C@@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.F[B-](F)(F)F
InChIInChI=1S/C40H63NO10.BF4/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40;2-1(3,4)5/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3;/q;-1/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33-,35+,37+,38-,39-,40+;/m1./s1
InChIKeyLXWQIZSONPVWSQ-NUJASIDMSA-O
XLogP5.42
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.75
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate?
The IUPAC name of [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate (CID 15975730) is [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate.
What is the SMILES notation for [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate?
The canonical SMILES for [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate is CC[C@H]1CCC[C@@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.F[B-](F)(F)F.
What is the InChIKey of [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate?
The InChIKey is LXWQIZSONPVWSQ-NUJASIDMSA-O. The full InChI is InChI=1S/C40H63NO10.BF4/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40;2-1(3,4)5/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3;/q;-1/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33-,35+,37+,38-,39-,40+;/m1./s1.
What are the key properties of [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate?
[(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate has a molecular weight of 805.75 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-methylazanium tetrafluoroborate is sourced from PubChem (CID 15975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).