[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

C25H36O5 — CID 124900063

IUPAC[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@H]3O[C@@]32[C@@H](C)OC(C)=O)C1
InChIInChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18+,19+,20-,21-,22-,23+,24+,25+/m1/s1
InChIKeyBYOXXAISBYDIEU-OUCVSGSQSA-N
MW416.56 g/mol
LogP4.58
Rot. Bonds3

About [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (PubChem CID 124900063) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
PubChem CID124900063
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@H]3O[C@@]32[C@@H](C)OC(C)=O)C1
InChIInChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18+,19+,20-,21-,22-,23+,24+,25+/m1/s1
InChIKeyBYOXXAISBYDIEU-OUCVSGSQSA-N
XLogP4.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573297
[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 3529485
O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
CID 46895992
[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
CID 51056014
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The IUPAC name of [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (CID 124900063) is [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.
What is the SMILES notation for [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The canonical SMILES for [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@H]3O[C@@]32[C@@H](C)OC(C)=O)C1.
What is the InChIKey of [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The InChIKey is BYOXXAISBYDIEU-OUCVSGSQSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18+,19+,20-,21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate has a molecular weight of 416.56 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is sourced from PubChem (CID 124900063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).