(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

C28H37NO2 — CID 163188523

IUPAC(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3/b20-17+/t22-,23+,25-/m0/s1
InChIKeyWKVRSJMJFGOQJH-RMYFHRDXSA-N
MW419.61 g/mol
LogP5.61
Rot. Bonds3

About (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 163188523) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID163188523
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3/b20-17+/t22-,23+,25-/m0/s1
InChIKeyWKVRSJMJFGOQJH-RMYFHRDXSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(R)-2-((E)-3-Hydroxy-4-methyl-4-phenyl-pent-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269568
Deoxaphomin C
CID 60150679
7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90454897
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyltetradecanamide
CID 44456514
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyltetradecanamide
CID 44456544
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyltetradecanamide
CID 44456568
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyltetradecanamide
CID 44456886
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
CID 11676063
(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 11683182
(1R,3E,5S,10R)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 11683524
18-Benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione
CID 72664514
(1S,5R,9R,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione
CID 162856726

Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 163188523) is (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is C=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C.
What is the InChIKey of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is WKVRSJMJFGOQJH-RMYFHRDXSA-N. The full InChI is InChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3/b20-17+/t22-,23+,25-/m0/s1.
What are the key properties of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one has a molecular weight of 419.61 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 163188523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).