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

C24H39NO6 — CID 177412975

IUPAC(1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)[C@@H](C[C@]23O)[C@@H]14
InChIInChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-14-8-13-16(30-3)10-22(27,18(14)19(13)26)15(20(24)25)9-23(21,24)28/h13-20,26-28H,5-12H2,1-4H3/t13-,14?,15+,16+,17+,18?,19?,20-,21+,22+,23+,24-/m1/s1
InChIKeyGHJSAGLOVATBKI-QGVGQPRESA-N
MW437.58 g/mol
LogP0.65
Rot. Bonds5

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

(1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol (PubChem CID 177412975) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol.

Molecular Properties

Compound Name(1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol
PubChem CID177412975
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name(1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)[C@@H](C[C@]23O)[C@@H]14
InChIInChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-14-8-13-16(30-3)10-22(27,18(14)19(13)26)15(20(24)25)9-23(21,24)28/h13-20,26-28H,5-12H2,1-4H3/t13-,14?,15+,16+,17+,18?,19?,20-,21+,22+,23+,24-/m1/s1
InChIKeyGHJSAGLOVATBKI-QGVGQPRESA-N
XLogP0.65
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[11-ethyl-6,8,17-trihydroxy-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 73307256
(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,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
(2R,4S,5S)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 162420180
(1S,2R,3R,4S,5S,6S,8S,9S,13R,14R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14,16-tetrol
CID 177434267
(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
(2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 146166700
8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 15628248
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
CID 131880018
(1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 102007325
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol?
The IUPAC name of (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol (CID 177412975) is (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol.
What is the SMILES notation for (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol?
The canonical SMILES for (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol is CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)[C@@H](C[C@]23O)[C@@H]14.
What is the InChIKey of (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol?
The InChIKey is GHJSAGLOVATBKI-QGVGQPRESA-N. The full InChI is InChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-14-8-13-16(30-3)10-22(27,18(14)19(13)26)15(20(24)25)9-23(21,24)28/h13-20,26-28H,5-12H2,1-4H3/t13-,14?,15+,16+,17+,18?,19?,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol?
(1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol has a molecular weight of 437.58 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,17-triol is sourced from PubChem (CID 177412975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).