(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

C23H31NO2 — CID 132529828

IUPAC(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45C[C@H]4CC[C@]35C)[C@@H]1CC/C2=C\C1=NCCO1
InChIInChI=1S/C23H31NO2/c1-21-7-6-18-16(12-19(25)23-13-15(23)5-8-22(18,23)2)17(21)4-3-14(21)11-20-24-9-10-26-20/h11,15-18H,3-10,12-13H2,1-2H3/b14-11+/t15-,16+,17+,18+,21-,22-,23+/m1/s1
InChIKeyAEIQLMGIBVOWQZ-GOWMTVLOSA-N
MW353.51 g/mol
LogP4.56
Rot. Bonds1

About (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (PubChem CID 132529828) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
PubChem CID132529828
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45C[C@H]4CC[C@]35C)[C@@H]1CC/C2=C\C1=NCCO1
InChIInChI=1S/C23H31NO2/c1-21-7-6-18-16(12-19(25)23-13-15(23)5-8-22(18,23)2)17(21)4-3-14(21)11-20-24-9-10-26-20/h11,15-18H,3-10,12-13H2,1-2H3/b14-11+/t15-,16+,17+,18+,21-,22-,23+/m1/s1
InChIKeyAEIQLMGIBVOWQZ-GOWMTVLOSA-N
XLogP4.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one with MolForge

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Related Compounds

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CID 99576137
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(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
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(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 15252481
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4S)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239302
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
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(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
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(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
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CID 118580249

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The IUPAC name of (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (CID 132529828) is (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.
What is the SMILES notation for (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The canonical SMILES for (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is C[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45C[C@H]4CC[C@]35C)[C@@H]1CC/C2=C\C1=NCCO1.
What is the InChIKey of (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The InChIKey is AEIQLMGIBVOWQZ-GOWMTVLOSA-N. The full InChI is InChI=1S/C23H31NO2/c1-21-7-6-18-16(12-19(25)23-13-15(23)5-8-22(18,23)2)17(21)4-3-14(21)11-20-24-9-10-26-20/h11,15-18H,3-10,12-13H2,1-2H3/b14-11+/t15-,16+,17+,18+,21-,22-,23+/m1/s1.
What are the key properties of (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
(1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one has a molecular weight of 353.51 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,10S,11S,14E,15S)-14-(4,5-dihydro-1,3-oxazol-2-ylmethylidene)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is sourced from PubChem (CID 132529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).