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

C23H32O4 — CID 99568190

IUPAC[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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]4C[C@]5(C(C)=O)O[C@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O4/c1-13(24)23-12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,4)20(23)27-23/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyGWZAVXCYXHGFFE-HIHPHDAESA-N
MW372.51 g/mol
LogP4.22
Rot. Bonds2

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

[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (PubChem CID 99568190) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
PubChem CID99568190
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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]4C[C@]5(C(C)=O)O[C@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O4/c1-13(24)23-12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,4)20(23)27-23/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyGWZAVXCYXHGFFE-HIHPHDAESA-N
XLogP4.22
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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

1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
CID 124900288
1-[(1R,2S,4R,6S,7S,10R,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
CID 11898474
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
2-[(3S,8R,9S,10R,13S,14S,17S)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]acetic acid
CID 131878588
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The IUPAC name of [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (CID 99568190) is [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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 [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The canonical SMILES for [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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]4C[C@]5(C(C)=O)O[C@H]5[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The InChIKey is GWZAVXCYXHGFFE-HIHPHDAESA-N. The full InChI is InChI=1S/C23H32O4/c1-13(24)23-12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,4)20(23)27-23/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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 372.51 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-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 99568190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).