(1S,2R,4R,5R,7R,8S,9R,10R,13S,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 162943471

IUPAC(1S,2R,4R,5R,7R,8S,9R,10R,13S,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=C1[C@H]2C[C@]3([C@@H]1O)[C@@H](C[C@H]2O)[C@@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@@]4(C)CC[C@@H]2O
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-/m1/s1
InChIKeyAZAZKLKDEOMJBJ-HDNHVYRBSA-N
MW359.51 g/mol
LogP1.79
Rot. Bonds1

About (1S,2R,4R,5R,7R,8S,9R,10R,13S,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

(1S,2R,4R,5R,7R,8S,9R,10R,13S,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 162943471) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1S,2R,4R,5R,7R,8S,9R,10R,13S,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(1S,2R,4R,5R,7R,8S,9R,10R,13S,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 CID162943471
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(1S,2R,4R,5R,7R,8S,9R,10R,13S,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=C1[C@H]2C[C@]3([C@@H]1O)[C@@H](C[C@H]2O)[C@@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@@]4(C)CC[C@@H]2O
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-/m1/s1
InChIKeyAZAZKLKDEOMJBJ-HDNHVYRBSA-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 (1S,2R,4R,5R,7R,8S,9R,10R,13S,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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Related Compounds

(1R,2S,4R,5R,7R,8R,9R,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 162943469
(4S,7R,8R,10S,13R)-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 24893881
(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
(1R,4S,7R,8R,9R,13R,16S)-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 118701206
(11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl) acetate
CID 72975866
[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
CID 101286217
[(1R,2R,4S,5S,7R,8R,9S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 10504300
11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7-diol
CID 162800395
(2R,5R,7R,8R,9S,10S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 171363559
(5R,7R,8R,9S,10S,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 21152731
(1R,2S,5R,7R,8S,9R,10S,13R,16R,17S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 124868254
(1R,2S,5S,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 162847154

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,7R,8S,9R,10R,13S,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 (1S,2R,4R,5R,7R,8S,9R,10R,13S,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 162943471) is (1S,2R,4R,5R,7R,8S,9R,10R,13S,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 (1S,2R,4R,5R,7R,8S,9R,10R,13S,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 (1S,2R,4R,5R,7R,8S,9R,10R,13S,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=C1[C@H]2C[C@]3([C@@H]1O)[C@@H](C[C@H]2O)[C@@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@@]4(C)CC[C@@H]2O.
What is the InChIKey of (1S,2R,4R,5R,7R,8S,9R,10R,13S,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-HDNHVYRBSA-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-/m1/s1.
What are the key properties of (1S,2R,4R,5R,7R,8S,9R,10R,13S,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?
(1S,2R,4R,5R,7R,8S,9R,10R,13S,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 (1S,2R,4R,5R,7R,8S,9R,10R,13S,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 162943471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).