(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

C22H33NO3 — CID 118329112

IUPAC(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
SMILESC=C1C2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@@H]3C[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1O
InChIInChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15+,16+,17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyAZAZKLKDEOMJBJ-ORJBCDAJSA-N
MW359.51 g/mol
LogP1.79
Rot. Bonds1

About (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol (PubChem CID 118329112) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol.

Molecular Properties

Compound Name(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
PubChem CID118329112
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
SMILESC=C1C2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@@H]3C[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1O
InChIInChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15+,16+,17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyAZAZKLKDEOMJBJ-ORJBCDAJSA-N
XLogP1.79
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol?
The IUPAC name of (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol (CID 118329112) is (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol.
What is the SMILES notation for (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol?
The canonical SMILES for (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol is C=C1C2C[C@@]3(C4C[C@@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@@H]3C[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1O.
What is the InChIKey of (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol?
The InChIKey is AZAZKLKDEOMJBJ-ORJBCDAJSA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15+,16+,17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol?
(1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol has a molecular weight of 359.51 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R,8R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol is sourced from PubChem (CID 118329112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).