5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one

C38H50O5 — CID 78127865

IUPAC5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one
SMILESCC(=CC1CC(C2CC=C3C2(C)CCC2C4(C)CC=C5CC(c6ccccc6)OCC5(C)C4CC(O)C32C)C(=O)O1)CO
InChIInChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3
InChIKeyYFMGTUBEDZUBRT-UHFFFAOYSA-N
MW586.81 g/mol
LogP7.11
Rot. Bonds4

About 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one

5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one (PubChem CID 78127865) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one
PubChem CID78127865
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one
SMILESCC(=CC1CC(C2CC=C3C2(C)CCC2C4(C)CC=C5CC(c6ccccc6)OCC5(C)C4CC(O)C32C)C(=O)O1)CO
InChIInChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3
InChIKeyYFMGTUBEDZUBRT-UHFFFAOYSA-N
XLogP7.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one with MolForge

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Related Compounds

3-(3,17-dihydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)-5-(3-hydroxy-2-methylprop-1-enyl)oxolan-2-one
CID 73073045
(3R,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one
CID 99576106
(2S,3R,4S,6R)-6-(1,2-dihydroxypropan-2-yl)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxane-2,4-diol
CID 72707902
(3R,4R,5S)-4-hydroxy-5-(3-hydroxy-2-methylprop-1-enyl)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one
CID 162940416
[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081909
(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol
CID 102097561
methyl 3-(4-hydroxy-2-methoxy-4-methyloxolan-2-yl)-2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl)propanoate
CID 85184158
methyl 6,7-dihydroxy-2-[(1S,2R,3R,5R,6R,9S,14S,15R,18S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-6-methyl-4-oxoheptanoate
CID 102003025
[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate
CID 102097562
(3R,4R,5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
CID 162973856
methyl 2-(3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl)-3-(4-methylfuran-2-yl)propanoate
CID 85270146
17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163042348

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one?
The IUPAC name of 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one (CID 78127865) is 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one.
What is the SMILES notation for 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one?
The canonical SMILES for 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one is CC(=CC1CC(C2CC=C3C2(C)CCC2C4(C)CC=C5CC(c6ccccc6)OCC5(C)C4CC(O)C32C)C(=O)O1)CO.
What is the InChIKey of 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one?
The InChIKey is YFMGTUBEDZUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3.
What are the key properties of 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one?
5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one has a molecular weight of 586.81 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2-methylprop-1-enyl)-3-(11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl)oxolan-2-one is sourced from PubChem (CID 78127865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).