(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide

C40H54BrN3O2 — CID 56940776

IUPAC(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
SMILESCC1C2C(C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)n1c[n+](CCc2cccc3ccccc23)cn1.[Br-]
InChIInChI=1S/C40H54N3O2.BrH/c1-26(43-25-42(24-41-43)21-18-29-10-7-9-28-8-5-6-11-32(28)29)12-15-36-27(2)38-37(45-36)23-35-33-14-13-30-22-31(44)16-19-39(30,3)34(33)17-20-40(35,38)4;/h5-11,13,24-27,31,33-38,44H,12,14-23H2,1-4H3;1H/q+1;/p-1/t26-,27?,31?,33-,34-,35+,36-,37?,38?,39+,40+;/m1./s1
InChIKeyGMPKFIKKMVFRRX-JOGMGPKOSA-M
MW688.80 g/mol
LogP4.86
Rot. Bonds7

About (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide

(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide (PubChem CID 56940776) has the molecular formula C40H54BrN3O2 and a molecular weight of 688.80 g/mol. Its IUPAC name is (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide.

Molecular Properties

Compound Name(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
PubChem CID56940776
Molecular FormulaC40H54BrN3O2
Molecular Weight688.80 g/mol
Exact Mass687.34
IUPAC Name(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
SMILESCC1C2C(C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)n1c[n+](CCc2cccc3ccccc23)cn1.[Br-]
InChIInChI=1S/C40H54N3O2.BrH/c1-26(43-25-42(24-41-43)21-18-29-10-7-9-28-8-5-6-11-32(28)29)12-15-36-27(2)38-37(45-36)23-35-33-14-13-30-22-31(44)16-19-39(30,3)34(33)17-20-40(35,38)4;/h5-11,13,24-27,31,33-38,44H,12,14-23H2,1-4H3;1H/q+1;/p-1/t26-,27?,31?,33-,34-,35+,36-,37?,38?,39+,40+;/m1./s1
InChIKeyGMPKFIKKMVFRRX-JOGMGPKOSA-M
XLogP4.86
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide with MolForge

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Related Compounds

(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
CID 56942833
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 162676967
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
CID 44631367
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840374
[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] propanoate
CID 141078229
(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 144566736
(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 70676010
1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol
CID 23833543
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?
The IUPAC name of (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide (CID 56940776) is (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide.
What is the SMILES notation for (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?
The canonical SMILES for (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide is CC1C2C(C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)n1c[n+](CCc2cccc3ccccc23)cn1.[Br-].
What is the InChIKey of (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?
The InChIKey is GMPKFIKKMVFRRX-JOGMGPKOSA-M. The full InChI is InChI=1S/C40H54N3O2.BrH/c1-26(43-25-42(24-41-43)21-18-29-10-7-9-28-8-5-6-11-32(28)29)12-15-36-27(2)38-37(45-36)23-35-33-14-13-30-22-31(44)16-19-39(30,3)34(33)17-20-40(35,38)4;/h5-11,13,24-27,31,33-38,44H,12,14-23H2,1-4H3;1H/q+1;/p-1/t26-,27?,31?,33-,34-,35+,36-,37?,38?,39+,40+;/m1./s1.
What are the key properties of (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide?
(1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide has a molecular weight of 688.80 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,9S,12R,13R)-7,9,13-trimethyl-6-[(3R)-3-[4-(2-naphthalen-1-ylethyl)-1,2,4-triazol-4-ium-1-yl]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide is sourced from PubChem (CID 56940776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).