(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol

C24H39NO8 — CID 171703101

IUPAC(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol
SMILESCOC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12?,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1
InChIKeyBQTYHFZQSAKNQU-HTLUNRKHSA-N
MW469.58 g/mol
LogP-1.15
Rot. Bonds5

About (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol

(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol (PubChem CID 171703101) has the molecular formula C24H39NO8 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol
PubChem CID171703101
Molecular FormulaC24H39NO8
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol
SMILESCOC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC
InChIInChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12?,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1
InChIKeyBQTYHFZQSAKNQU-HTLUNRKHSA-N
XLogP-1.15
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol?
The IUPAC name of (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol (CID 171703101) is (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol.
What is the SMILES notation for (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol?
The canonical SMILES for (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol is COC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](O)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC.
What is the InChIKey of (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol?
The InChIKey is BQTYHFZQSAKNQU-HTLUNRKHSA-N. The full InChI is InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12?,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol?
(1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol has a molecular weight of 469.58 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S,6S,7S,8R,9R,10R,13S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol is sourced from PubChem (CID 171703101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).