[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate

C26H43NO10S — CID 11455787

IUPAC[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
SMILESCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[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/C26H43NO10S/c1-7-27-11-23(12-33-2)14(28)8-15(34-3)26-13-9-24(29)16(35-4)10-25(30,17(13)22(24)37-38(6,31)32)18(21(26)27)19(36-5)20(23)26/h13-22,28-30H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18+,19+,20-,21?,22-,23+,24+,25-,26+/m1/s1
InChIKeyIPFDEDBHIOEYLX-WCWAXHELSA-N
MW561.69 g/mol
LogP-0.77
Rot. Bonds8

About [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate

[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate (PubChem CID 11455787) has the molecular formula C26H43NO10S and a molecular weight of 561.69 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
PubChem CID11455787
Molecular FormulaC26H43NO10S
Molecular Weight561.69 g/mol
Exact Mass561.26
IUPAC Name[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate
SMILESCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[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/C26H43NO10S/c1-7-27-11-23(12-33-2)14(28)8-15(34-3)26-13-9-24(29)16(35-4)10-25(30,17(13)22(24)37-38(6,31)32)18(21(26)27)19(36-5)20(23)26/h13-22,28-30H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18+,19+,20-,21?,22-,23+,24+,25-,26+/m1/s1
InChIKeyIPFDEDBHIOEYLX-WCWAXHELSA-N
XLogP-0.77
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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 [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate (CID 11455787) is [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate is CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[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 [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
The InChIKey is IPFDEDBHIOEYLX-WCWAXHELSA-N. The full InChI is InChI=1S/C26H43NO10S/c1-7-27-11-23(12-33-2)14(28)8-15(34-3)26-13-9-24(29)16(35-4)10-25(30,17(13)22(24)37-38(6,31)32)18(21(26)27)19(36-5)20(23)26/h13-22,28-30H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18+,19+,20-,21?,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate?
[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate has a molecular weight of 561.69 g/mol, XLogP of -0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] methanesulfonate is sourced from PubChem (CID 11455787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).