[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium

C48H76NO11+ — CID 174353008

IUPAC[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium
SMILESCC/C=C/[C@H]1CCC[C@H](OC2CCC([N+](C)(C)COC(=O)C(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5OC(C)C(C)C(OC)C5CO)C[C@H]4C=C[C@H]3C2CC(=O)O1
InChIInChI=1S/C48H76NO11/c1-11-12-14-33-15-13-16-42(60-44-20-19-41(31(7)56-44)49(8,9)26-55-47(53)27(2)3)29(5)45(52)39-23-37-35(38(39)24-43(51)58-33)18-17-32-21-34(22-36(32)37)59-48-40(25-50)46(54-10)28(4)30(6)57-48/h12,14,17-18,23,27-38,40-42,44,46,48,50H,11,13,15-16,19-22,24-26H2,1-10H3/q+1/b14-12+/t28?,29-,30?,31?,32-,33+,34-,35-,36-,37-,38?,40?,41?,42+,44?,46?,48?/m1/s1
InChIKeyBILVPHZADAACHR-PLQOIUQPSA-N
MW843.13 g/mol
LogP6.93
Rot. Bonds12

About [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium

[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium (PubChem CID 174353008) has the molecular formula C48H76NO11+ and a molecular weight of 843.13 g/mol. Its IUPAC name is [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium.

Molecular Properties

Compound Name[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium
PubChem CID174353008
Molecular FormulaC48H76NO11+
Molecular Weight843.13 g/mol
Exact Mass842.54
IUPAC Name[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium
SMILESCC/C=C/[C@H]1CCC[C@H](OC2CCC([N+](C)(C)COC(=O)C(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5OC(C)C(C)C(OC)C5CO)C[C@H]4C=C[C@H]3C2CC(=O)O1
InChIInChI=1S/C48H76NO11/c1-11-12-14-33-15-13-16-42(60-44-20-19-41(31(7)56-44)49(8,9)26-55-47(53)27(2)3)29(5)45(52)39-23-37-35(38(39)24-43(51)58-33)18-17-32-21-34(22-36(32)37)59-48-40(25-50)46(54-10)28(4)30(6)57-48/h12,14,17-18,23,27-38,40-42,44,46,48,50H,11,13,15-16,19-22,24-26H2,1-10H3/q+1/b14-12+/t28?,29-,30?,31?,32-,33+,34-,35-,36-,37-,38?,40?,41?,42+,44?,46?,48?/m1/s1
InChIKeyBILVPHZADAACHR-PLQOIUQPSA-N
XLogP6.93
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium?
The IUPAC name of [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium (CID 174353008) is [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium.
What is the SMILES notation for [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium?
The canonical SMILES for [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium is CC/C=C/[C@H]1CCC[C@H](OC2CCC([N+](C)(C)COC(=O)C(C)C)C(C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5OC(C)C(C)C(OC)C5CO)C[C@H]4C=C[C@H]3C2CC(=O)O1.
What is the InChIKey of [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium?
The InChIKey is BILVPHZADAACHR-PLQOIUQPSA-N. The full InChI is InChI=1S/C48H76NO11/c1-11-12-14-33-15-13-16-42(60-44-20-19-41(31(7)56-44)49(8,9)26-55-47(53)27(2)3)29(5)45(52)39-23-37-35(38(39)24-43(51)58-33)18-17-32-21-34(22-36(32)37)59-48-40(25-50)46(54-10)28(4)30(6)57-48/h12,14,17-18,23,27-38,40-42,44,46,48,50H,11,13,15-16,19-22,24-26H2,1-10H3/q+1/b14-12+/t28?,29-,30?,31?,32-,33+,34-,35-,36-,37-,38?,40?,41?,42+,44?,46?,48?/m1/s1.
What are the key properties of [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium?
[6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium has a molecular weight of 843.13 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-7-[3-(hydroxymethyl)-4-methoxy-5,6-dimethyloxan-2-yl]oxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]oxy]-2-methyloxan-3-yl]-dimethyl-(2-methylpropanoyloxymethyl)azanium is sourced from PubChem (CID 174353008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).