(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol

C24H31NO — CID 101253755

IUPAC(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
SMILESC=C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3Cc4c([nH]c5ccccc45)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H31NO/c1-5-22(2)18-10-12-24(4)19(23(18,3)13-11-20(22)26)14-16-15-8-6-7-9-17(15)25-21(16)24/h5-9,18-20,25-26H,1,10-14H2,2-4H3/t18-,19+,20-,22-,23-,24+/m0/s1
InChIKeyLFDUNVUFEAHASN-MHLFWCDNSA-N
MW349.52 g/mol
LogP5.36
Rot. Bonds1

About (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol

(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol (PubChem CID 101253755) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol.

Molecular Properties

Compound Name(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
PubChem CID101253755
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
SMILESC=C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3Cc4c([nH]c5ccccc45)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H31NO/c1-5-22(2)18-10-12-24(4)19(23(18,3)13-11-20(22)26)14-16-15-8-6-7-9-17(15)25-21(16)24/h5-9,18-20,25-26H,1,10-14H2,2-4H3/t18-,19+,20-,22-,23-,24+/m0/s1
InChIKeyLFDUNVUFEAHASN-MHLFWCDNSA-N
XLogP5.36
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol with MolForge

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Related Compounds

(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
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
(1S,12S,15R,16S,17S,20S)-3-[tert-butyl(dimethyl)silyl]-16-ethenyl-1,12,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 134863647
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CID 144553365
(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one
CID 102102156
(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
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(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
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CID 173177273

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol?
The IUPAC name of (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol (CID 101253755) is (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol.
What is the SMILES notation for (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol?
The canonical SMILES for (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol is C=C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3Cc4c([nH]c5ccccc45)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol?
The InChIKey is LFDUNVUFEAHASN-MHLFWCDNSA-N. The full InChI is InChI=1S/C24H31NO/c1-5-22(2)18-10-12-24(4)19(23(18,3)13-11-20(22)26)14-16-15-8-6-7-9-17(15)25-21(16)24/h5-9,18-20,25-26H,1,10-14H2,2-4H3/t18-,19+,20-,22-,23-,24+/m0/s1.
What are the key properties of (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol?
(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol has a molecular weight of 349.52 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol is sourced from PubChem (CID 101253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).