(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

C23H37NO5 — CID 162420180

IUPAC(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
SMILESCCN1CC2(COC)CCC(OC)C34C1C(CC23)C1(O)CC(O)[C@@H]2C[C@@H]4C1C2O
InChIInChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(29-3)23-13-7-12-15(25)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyLOVWCJHAEAJUMS-IDOHTZMSSA-N
MW407.55 g/mol
LogP0.88
Rot. Bonds4

About (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

(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 (PubChem CID 162420180) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162420180
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name(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
SMILESCCN1CC2(COC)CCC(OC)C34C1C(CC23)C1(O)CC(O)[C@@H]2C[C@@H]4C1C2O
InChIInChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(29-3)23-13-7-12-15(25)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyLOVWCJHAEAJUMS-IDOHTZMSSA-N
XLogP0.88
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
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 (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 with MolForge

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Related Compounds

(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,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
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
(3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol
CID 146166589
[(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-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 101235458
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate
CID 163043962
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;perchloric acid
CID 52993961
(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,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 98229779
[(1S,2R,3R,4S,5R,6S,8S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 118701197
[(1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162937318
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC2(COC)CCC(OC)C34C1C(CC23)C1(O)CC(O)[C@@H]2C[C@@H]4C1C2O.
What is the InChIKey of (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?
The InChIKey is LOVWCJHAEAJUMS-IDOHTZMSSA-N. The full InChI is InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(29-3)23-13-7-12-15(25)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13+,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.55 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162420180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).