(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol

C23H37NO5 — CID 163106752

IUPAC(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
SMILESCCN1C[C@]2(C)CC[C@@H](O)[C@@]34[C@@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O
InChIInChI=1S/C23H37NO5/c1-5-24-10-21(2)7-6-14(25)23-12-8-11-13(28-3)9-22(29-4,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyYNOQXHSVHMKQJS-CEMIRNGBSA-N
MW407.55 g/mol
LogP0.88
Rot. Bonds3

About (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol

(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol (PubChem CID 163106752) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol.

Molecular Properties

Compound Name(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
PubChem CID163106752
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
SMILESCCN1C[C@]2(C)CC[C@@H](O)[C@@]34[C@@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O
InChIInChI=1S/C23H37NO5/c1-5-24-10-21(2)7-6-14(25)23-12-8-11-13(28-3)9-22(29-4,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyYNOQXHSVHMKQJS-CEMIRNGBSA-N
XLogP0.88
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
(1S,4S,5S,6S,8S,9S,10R,13R,16S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol;hydrochloride
CID 146064332
(1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 163190584
(1S,2R,3S,5S,8R,13S,17S)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
CID 129316748
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
CID 162955783
(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol
CID 163004691
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol
CID 162908759
(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 176643654
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
CID 163012960
(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
(2R,3R,5S,6S,8R,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 165359540
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol?
The IUPAC name of (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol (CID 163106752) is (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol.
What is the SMILES notation for (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol?
The canonical SMILES for (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol is CCN1C[C@]2(C)CC[C@@H](O)[C@@]34[C@@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O.
What is the InChIKey of (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol?
The InChIKey is YNOQXHSVHMKQJS-CEMIRNGBSA-N. The full InChI is InChI=1S/C23H37NO5/c1-5-24-10-21(2)7-6-14(25)23-12-8-11-13(28-3)9-22(29-4,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-27H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol?
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol has a molecular weight of 407.55 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol is sourced from PubChem (CID 163106752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).