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

C23H37NO7 — CID 134714906

IUPAC(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
SMILESCCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2C(OC)C([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O
InChIInChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16?,17-,18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyIVNCQHJFFGCDLK-SJROGAGNSA-N
MW439.55 g/mol
LogP-1.04
Rot. Bonds4

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

(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol (PubChem CID 134714906) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
PubChem CID134714906
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
SMILESCCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2C(OC)C([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O
InChIInChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16?,17-,18-,19-,20+,21+,22+,23-/m1/s1
InChIKeyIVNCQHJFFGCDLK-SJROGAGNSA-N
XLogP-1.04
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(1R,2S,3R,4S,5S,6S,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-2,4,8,16-tetrol
CID 122209057
(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
(1R,2S,3S,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9,16-tetrol
CID 163092008
(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,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
CID 165340075
[(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
(2S,3S,4S,5R,6S,8R,9R,13S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-triol
CID 42619757
(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,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 162985256
[(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
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-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] benzoate
CID 101028545
(1S,4S,5R,6R,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 138404435

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The IUPAC name of (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol (CID 134714906) is (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol.
What is the SMILES notation for (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The canonical SMILES for (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol is CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]2C(OC)C([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O.
What is the InChIKey of (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The InChIKey is IVNCQHJFFGCDLK-SJROGAGNSA-N. The full InChI is InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16?,17-,18-,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol has a molecular weight of 439.55 g/mol, XLogP of -1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol is sourced from PubChem (CID 134714906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).