[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

C25H39NO7 — CID 124775119

IUPAC[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)(C[C@@H]23)[C@@H]14
InChIInChI=1S/C25H39NO7/c1-5-26-11-22(12-31-3)7-6-18(28)25-15-8-14-16(32-4)9-23(29,19(15)20(14)33-13(2)27)24(30,21(25)26)10-17(22)25/h14-21,28-30H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m0/s1
InChIKeyQAFUNFQLCIKXQS-UCIKUQJQSA-N
MW465.59 g/mol
LogP0.56
Rot. Bonds5

About [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (PubChem CID 124775119) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID124775119
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)(C[C@@H]23)[C@@H]14
InChIInChI=1S/C25H39NO7/c1-5-26-11-22(12-31-3)7-6-18(28)25-15-8-14-16(32-4)9-23(29,19(15)20(14)33-13(2)27)24(30,21(25)26)10-17(22)25/h14-21,28-30H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m0/s1
InChIKeyQAFUNFQLCIKXQS-UCIKUQJQSA-N
XLogP0.56
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5R,6S,8S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 118701197
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 98229779
[(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
[(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
[(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 24883570
[(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate
CID 162880795
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
CID 163027050
[(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,4S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 51055156
(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 76965028
(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 162893578

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The IUPAC name of [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (CID 124775119) is [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)(C[C@@H]23)[C@@H]14.
What is the InChIKey of [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
The InChIKey is QAFUNFQLCIKXQS-UCIKUQJQSA-N. The full InChI is InChI=1S/C25H39NO7/c1-5-26-11-22(12-31-3)7-6-18(28)25-15-8-14-16(32-4)9-23(29,19(15)20(14)33-13(2)27)24(30,21(25)26)10-17(22)25/h14-21,28-30H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?
[(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate has a molecular weight of 465.59 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is sourced from PubChem (CID 124775119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).