(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

C25H41NO9 — CID 125427562

IUPAC(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeySQMGCPHFHQGPIF-WRBDKJOOSA-N
MW499.60 g/mol
LogP-1.79
Rot. Bonds6

About (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (PubChem CID 125427562) has the molecular formula C25H41NO9 and a molecular weight of 499.60 g/mol. Its IUPAC name is (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
PubChem CID125427562
Molecular FormulaC25H41NO9
Molecular Weight499.60 g/mol
Exact Mass499.28
IUPAC Name(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeySQMGCPHFHQGPIF-WRBDKJOOSA-N
XLogP-1.79
TPSA141.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
CID 18397870
(1S,2R,3R,4R,5S,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
CID 170996915
(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
CID 125181584
[(1R,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 124870651
[(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
[(1S,2R,3R,4R,5R,6S,8R,9R,10R,13R,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 177430465
[(1S,2R,3S,4R,5S,7S,8R,9R,10R,13S,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 176520035
[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 134715410
[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
CID 25256033
[(1S,2R,3S,4R,5R,6S,7S,8S,9R,10R,13S,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 162969184
[(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 98123654
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16R,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 162969176

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The IUPAC name of (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (CID 125427562) is (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.
What is the SMILES notation for (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The canonical SMILES for (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC.
What is the InChIKey of (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The InChIKey is SQMGCPHFHQGPIF-WRBDKJOOSA-N. The full InChI is InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol has a molecular weight of 499.60 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is sourced from PubChem (CID 125427562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).