(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol

C23H37NO7 — CID 102579944

IUPAC(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol
SMILESCCN1[C@@H]2[C@@H]3C(OC)[C@H]4[C@@]2(C(O)CC[C@]41COC)[C@@H]1C[C@@H]2C(OC)C(O)[C@@]3(O)[C@H]1C2O
InChIInChI=1S/C23H37NO7/c1-5-24-19-14-17(31-4)18-21(24,9-29-2)7-6-12(25)22(18,19)11-8-10-15(26)13(11)23(14,28)20(27)16(10)30-3/h10-20,25-28H,5-9H2,1-4H3/t10-,11+,12?,13+,14-,15?,16?,17?,18+,19+,20?,21-,22-,23+/m0/s1
InChIKeyWFWYOJWJILNKLN-XTSYLISXSA-N
MW439.55 g/mol
LogP-0.77
Rot. Bonds5

About (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol

(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol (PubChem CID 102579944) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol
PubChem CID102579944
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol
SMILESCCN1[C@@H]2[C@@H]3C(OC)[C@H]4[C@@]2(C(O)CC[C@]41COC)[C@@H]1C[C@@H]2C(OC)C(O)[C@@]3(O)[C@H]1C2O
InChIInChI=1S/C23H37NO7/c1-5-24-19-14-17(31-4)18-21(24,9-29-2)7-6-12(25)22(18,19)11-8-10-15(26)13(11)23(14,28)20(27)16(10)30-3/h10-20,25-28H,5-9H2,1-4H3/t10-,11+,12?,13+,14-,15?,16?,17?,18+,19+,20?,21-,22-,23+/m0/s1
InChIKeyWFWYOJWJILNKLN-XTSYLISXSA-N
XLogP-0.77
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol with MolForge

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Related Compounds

11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
CID 14163819
(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
CID 25199665
(1S,2R,3R,4S,5R,6R,7S,8R,9S,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-4,7,8,16-tetrol
CID 171360569
[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
CID 70692813
(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,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,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
(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
[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 134714908
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol?
The IUPAC name of (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol (CID 102579944) is (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol.
What is the SMILES notation for (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol?
The canonical SMILES for (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol is CCN1[C@@H]2[C@@H]3C(OC)[C@H]4[C@@]2(C(O)CC[C@]41COC)[C@@H]1C[C@@H]2C(OC)C(O)[C@@]3(O)[C@H]1C2O.
What is the InChIKey of (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol?
The InChIKey is WFWYOJWJILNKLN-XTSYLISXSA-N. The full InChI is InChI=1S/C23H37NO7/c1-5-24-19-14-17(31-4)18-21(24,9-29-2)7-6-12(25)22(18,19)11-8-10-15(26)13(11)23(14,28)20(27)16(10)30-3/h10-20,25-28H,5-9H2,1-4H3/t10-,11+,12?,13+,14-,15?,16?,17?,18+,19+,20?,21-,22-,23+/m0/s1.
What are the key properties of (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol?
(1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol has a molecular weight of 439.55 g/mol, XLogP of -0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,8R,9R,10R,12R,16S)-11-ethyl-6,17-dimethoxy-12-(methoxymethyl)-11-azahexacyclo[7.6.2.12,5.01,10.03,8.012,16]octadecane-4,7,8,15-tetrol is sourced from PubChem (CID 102579944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).