[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate

C26H35NO5 — CID 88792741

IUPAC[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate
SMILESCC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(C)=O)[C@@H]3CC[C@]23O[C@]13C
InChIInChI=1S/C26H35NO5/c1-15(28)30-21-17(14-27)13-23(4)20-8-10-22(3)19(9-11-24(22,5)31-16(2)29)18(20)7-12-26(23)25(21,6)32-26/h18-20H,7-13H2,1-6H3/t18-,19-,20-,22-,23+,24-,25+,26-/m0/s1
InChIKeyXWRJXCIULSXEFH-JDPUDKTMSA-N
MW441.57 g/mol
LogP4.82
Rot. Bonds2

About [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate

[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate (PubChem CID 88792741) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate
PubChem CID88792741
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate
SMILESCC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(C)=O)[C@@H]3CC[C@]23O[C@]13C
InChIInChI=1S/C26H35NO5/c1-15(28)30-21-17(14-27)13-23(4)20-8-10-22(3)19(9-11-24(22,5)31-16(2)29)18(20)7-12-26(23)25(21,6)32-26/h18-20H,7-13H2,1-6H3/t18-,19-,20-,22-,23+,24-,25+,26-/m0/s1
InChIKeyXWRJXCIULSXEFH-JDPUDKTMSA-N
XLogP4.82
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate with MolForge

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Related Compounds

[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 76969708
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88793006
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
[(7R,8R,9S,10R,13S,14S,17S)-7-cyano-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67781186
(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88793150
[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 99578133
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate?
The IUPAC name of [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate (CID 88792741) is [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate?
The canonical SMILES for [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate is CC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(C)=O)[C@@H]3CC[C@]23O[C@]13C.
What is the InChIKey of [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate?
The InChIKey is XWRJXCIULSXEFH-JDPUDKTMSA-N. The full InChI is InChI=1S/C26H35NO5/c1-15(28)30-21-17(14-27)13-23(4)20-8-10-22(3)19(9-11-24(22,5)31-16(2)29)18(20)7-12-26(23)25(21,6)32-26/h18-20H,7-13H2,1-6H3/t18-,19-,20-,22-,23+,24-,25+,26-/m0/s1.
What are the key properties of [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate?
[(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate has a molecular weight of 441.57 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,11S,12S,15S,16S)-15-acetyloxy-4-cyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-5-yl] acetate is sourced from PubChem (CID 88792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).