2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol

C28H39NO2 — CID 14166138

IUPAC2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
SMILESCC(C)(O)C1CCC2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
InChIInChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3
InChIKeyWLAIEIMDXUAGPY-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.13
Rot. Bonds1

About 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol

2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol (PubChem CID 14166138) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
PubChem CID14166138
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
SMILESCC(C)(O)C1CCC2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
InChIInChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3
InChIKeyWLAIEIMDXUAGPY-UHFFFAOYSA-N
XLogP6.13
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol with MolForge

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Related Compounds

(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
CID 97290199
2-(1,2,8-trimethyl-6,10-dioxa-23-azaheptacyclo[12.10.0.02,12.05,11.09,11.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 163040478
(1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 162918405
(1S,16S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 11960775
acetylene;(1S,2S,7S)-7-[2-(hydroxymethoxy)propan-2-yl]-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-12-ol;2-methylprop-1-ene
CID 143318215
(2S,3S,8S,10R,11S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde
CID 11961227
[(2S,3S,6S,8S,10R,11R,12R,15S,21R,25R)-11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl] propanoate
CID 139583195
2-[(3S,4aS,7aS,8S,10aR,10bS)-7,7a,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-azuleno[5,4-b]pyran-3-yl]propan-2-ol
CID 10323262
[(1S,2R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
CID 163650720
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
CID 163079052
(1S,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one
CID 146683213
(1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene
CID 89193336

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The IUPAC name of 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol (CID 14166138) is 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol.
What is the SMILES notation for 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The canonical SMILES for 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol is CC(C)(O)C1CCC2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1.
What is the InChIKey of 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
The InChIKey is WLAIEIMDXUAGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3.
What are the key properties of 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol?
2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol has a molecular weight of 421.63 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol is sourced from PubChem (CID 14166138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).