[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate

C26H39NO8 — CID 163020871

IUPAC[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate
SMILESCOC[C@@]12C=N[C@H]3[C@]4([C@@H](OC)CC1)[C@@H]1C[C@H]5[C@H](OC(C)=O)[C@@H]1[C@](OC)(C[C@@H]5OC)[C@@]3(O)[C@@H](OC)[C@H]24
InChIInChI=1S/C26H39NO8/c1-13(28)35-19-14-9-15-18(19)24(34-6,10-16(14)31-3)26(29)21(33-5)20-23(12-30-2)8-7-17(32-4)25(15,20)22(26)27-11-23/h11,14-22,29H,7-10,12H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
InChIKeySMMGDFWGXNKKOO-FQCWPTJPSA-N
MW493.60 g/mol
LogP1.24
Rot. Bonds7

About [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate (PubChem CID 163020871) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate
PubChem CID163020871
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate
SMILESCOC[C@@]12C=N[C@H]3[C@]4([C@@H](OC)CC1)[C@@H]1C[C@H]5[C@H](OC(C)=O)[C@@H]1[C@](OC)(C[C@@H]5OC)[C@@]3(O)[C@@H](OC)[C@H]24
InChIInChI=1S/C26H39NO8/c1-13(28)35-19-14-9-15-18(19)24(34-6,10-16(14)31-3)26(29)21(33-5)20-23(12-30-2)8-7-17(32-4)25(15,20)22(26)27-11-23/h11,14-22,29H,7-10,12H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
InChIKeySMMGDFWGXNKKOO-FQCWPTJPSA-N
XLogP1.24
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate 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,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol
CID 10895665
[(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162973376
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 177466363
[8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate
CID 163085076
4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-14-en-3-ol
CID 163103626
[(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162950956
[(1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162937318
(1S,2R,3R,4R,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162942615
(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane
CID 11973254
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylbutanoylamino)benzoate
CID 102077995
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S,18R)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 129471045
[(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 44891378

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate?
The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate (CID 163020871) is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate is COC[C@@]12C=N[C@H]3[C@]4([C@@H](OC)CC1)[C@@H]1C[C@H]5[C@H](OC(C)=O)[C@@H]1[C@](OC)(C[C@@H]5OC)[C@@]3(O)[C@@H](OC)[C@H]24.
What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate?
The InChIKey is SMMGDFWGXNKKOO-FQCWPTJPSA-N. The full InChI is InChI=1S/C26H39NO8/c1-13(28)35-19-14-9-15-18(19)24(34-6,10-16(14)31-3)26(29)21(33-5)20-23(12-30-2)8-7-17(32-4)25(15,20)22(26)27-11-23/h11,14-22,29H,7-10,12H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate?
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate has a molecular weight of 493.60 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate is sourced from PubChem (CID 163020871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).