[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol

C22H27NO2 — CID 118924503

IUPAC[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol
SMILESCc1ccc2c3c1O[C@H]1C4(CO)C=CC5(C[C@@H]4C)C(C2)N(C)CCC315
InChIInChI=1S/C22H27NO2/c1-13-4-5-15-10-16-21-7-6-20(12-24,14(2)11-21)19-22(21,8-9-23(16)3)17(15)18(13)25-19/h4-7,14,16,19,24H,8-12H2,1-3H3/t14-,16?,19-,20?,21?,22?/m0/s1
InChIKeyYDNLROHCGIINLC-NUXAVEMSSA-N
MW337.46 g/mol
LogP2.83
Rot. Bonds1

About [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol

[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol (PubChem CID 118924503) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol.

Molecular Properties

Compound Name[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol
PubChem CID118924503
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol
SMILESCc1ccc2c3c1O[C@H]1C4(CO)C=CC5(C[C@@H]4C)C(C2)N(C)CCC315
InChIInChI=1S/C22H27NO2/c1-13-4-5-15-10-16-21-7-6-20(12-24,14(2)11-21)19-22(21,8-9-23(16)3)17(15)18(13)25-19/h4-7,14,16,19,24H,8-12H2,1-3H3/t14-,16?,19-,20?,21?,22?/m0/s1
InChIKeyYDNLROHCGIINLC-NUXAVEMSSA-N
XLogP2.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol with MolForge

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Related Compounds

1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 153302331
(1R,2S,6R,14R,15R,16R)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 124902177
(4S,4aR,12bR)-3,9-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 126501245
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane
CID 158352720
(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxy-1-phenylpropan-2-yl]-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol;methane
CID 159742309
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
[(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]methanamine
CID 23631378
ethyl (1R,2S,6S,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylate
CID 124902158
CID 59939601
CID 59939601

Frequently Asked Questions

What is the IUPAC name of [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol?
The IUPAC name of [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol (CID 118924503) is [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol.
What is the SMILES notation for [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol?
The canonical SMILES for [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol is Cc1ccc2c3c1O[C@H]1C4(CO)C=CC5(C[C@@H]4C)C(C2)N(C)CCC315.
What is the InChIKey of [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol?
The InChIKey is YDNLROHCGIINLC-NUXAVEMSSA-N. The full InChI is InChI=1S/C22H27NO2/c1-13-4-5-15-10-16-21-7-6-20(12-24,14(2)11-21)19-22(21,8-9-23(16)3)17(15)18(13)25-19/h4-7,14,16,19,24H,8-12H2,1-3H3/t14-,16?,19-,20?,21?,22?/m0/s1.
What are the key properties of [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol?
[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol has a molecular weight of 337.46 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol is sourced from PubChem (CID 118924503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).