[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate

C25H39NO9S — CID 11135211

IUPAC[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
SMILESCCN1C[C@]2(COC)C(=O)CC[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OS(C)(=O)=O
InChIInChI=1S/C25H39NO9S/c1-6-26-11-22(12-32-2)14(27)7-8-23-13-9-24(28)15(33-3)10-25(29,16(13)21(24)35-36(5,30)31)17(20(23)26)18(34-4)19(22)23/h13,15-21,28-29H,6-12H2,1-5H3/t13-,15+,16-,17+,18+,19-,20?,21-,22+,23-,24+,25-/m1/s1
InChIKeyUJGUFKXYJNGFEO-PPYLYOFFSA-N
MW529.65 g/mol
LogP-0.19
Rot. Bonds7

About [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate

[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate (PubChem CID 11135211) has the molecular formula C25H39NO9S and a molecular weight of 529.65 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
PubChem CID11135211
Molecular FormulaC25H39NO9S
Molecular Weight529.65 g/mol
Exact Mass529.23
IUPAC Name[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
SMILESCCN1C[C@]2(COC)C(=O)CC[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OS(C)(=O)=O
InChIInChI=1S/C25H39NO9S/c1-6-26-11-22(12-32-2)14(27)7-8-23-13-9-24(28)15(33-3)10-25(29,16(13)21(24)35-36(5,30)31)17(20(23)26)18(34-4)19(22)23/h13,15-21,28-29H,6-12H2,1-5H3/t13-,15+,16-,17+,18+,19-,20?,21-,22+,23-,24+,25-/m1/s1
InChIKeyUJGUFKXYJNGFEO-PPYLYOFFSA-N
XLogP-0.19
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The IUPAC name of [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate (CID 11135211) is [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate.
What is the SMILES notation for [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The canonical SMILES for [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate is CCN1C[C@]2(COC)C(=O)CC[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OS(C)(=O)=O.
What is the InChIKey of [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The InChIKey is UJGUFKXYJNGFEO-PPYLYOFFSA-N. The full InChI is InChI=1S/C25H39NO9S/c1-6-26-11-22(12-32-2)14(27)7-8-23-13-9-24(28)15(33-3)10-25(29,16(13)21(24)35-36(5,30)31)17(20(23)26)18(34-4)19(22)23/h13,15-21,28-29H,6-12H2,1-5H3/t13-,15+,16-,17+,18+,19-,20?,21-,22+,23-,24+,25-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
[(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate has a molecular weight of 529.65 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S,6S,8R,9R,13R,17S,18R)-11-ethyl-5,8-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-14-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate is sourced from PubChem (CID 11135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).