(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol

C22H33NO2 — CID 134844965

IUPAC(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
SMILESC=C1C2CC[C@@]3(CC[C@H]4C5(CCCC4(C)[C@H]4OCCN4C5)C3C2)[C@H]1O
InChIInChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15?,16-,17?,18+,19-,20?,21+,22?/m1/s1
InChIKeyNPIYQNRBTZBZPJ-POYIXISXSA-N
MW343.51 g/mol
LogP3.58
Rot. Bonds

About (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol

(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol (PubChem CID 134844965) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol.

Molecular Properties

Compound Name(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
PubChem CID134844965
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
SMILESC=C1C2CC[C@@]3(CC[C@H]4C5(CCCC4(C)[C@H]4OCCN4C5)C3C2)[C@H]1O
InChIInChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15?,16-,17?,18+,19-,20?,21+,22?/m1/s1
InChIKeyNPIYQNRBTZBZPJ-POYIXISXSA-N
XLogP3.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol with MolForge

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Related Compounds

(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(1R,2S,4S,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 22210006
N-[(1R,4S,5R,9R,10S,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]pyrrolidine-1-carboxamide
CID 73347508
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 98475340
11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosane-9,17-diol
CID 162824698
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825

Frequently Asked Questions

What is the IUPAC name of (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol?
The IUPAC name of (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol (CID 134844965) is (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol.
What is the SMILES notation for (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol?
The canonical SMILES for (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol is C=C1C2CC[C@@]3(CC[C@H]4C5(CCCC4(C)[C@H]4OCCN4C5)C3C2)[C@H]1O.
What is the InChIKey of (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol?
The InChIKey is NPIYQNRBTZBZPJ-POYIXISXSA-N. The full InChI is InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15?,16-,17?,18+,19-,20?,21+,22?/m1/s1.
What are the key properties of (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol?
(6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol has a molecular weight of 343.51 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,10S,12R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol is sourced from PubChem (CID 134844965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).