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

C40H56O7 — CID 85184158

IUPACmethyl 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
SMILESCOC(=O)C(CC1(OC)CC(C)(O)CO1)C1CCC23CC12CCC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C
InChIInChI=1S/C40H56O7/c1-34(43)21-40(45-6,47-23-34)20-27(33(42)44-5)28-13-17-39-22-38(28,39)16-14-30-35(2)15-12-26-18-29(25-10-8-7-9-11-25)46-24-36(26,3)31(35)19-32(41)37(30,39)4/h7-12,27-32,41,43H,13-24H2,1-6H3
InChIKeySPVHFBQEUCWXSL-UHFFFAOYSA-N
MW648.88 g/mol
LogP6.77
Rot. Bonds6

About 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

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 (PubChem CID 85184158) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID85184158
Molecular FormulaC40H56O7
Molecular Weight648.88 g/mol
Exact Mass648.40
IUPAC Namemethyl 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
SMILESCOC(=O)C(CC1(OC)CC(C)(O)CO1)C1CCC23CC12CCC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C
InChIInChI=1S/C40H56O7/c1-34(43)21-40(45-6,47-23-34)20-27(33(42)44-5)28-13-17-39-22-38(28,39)16-14-30-35(2)15-12-26-18-29(25-10-8-7-9-11-25)46-24-36(26,3)31(35)19-32(41)37(30,39)4/h7-12,27-32,41,43H,13-24H2,1-6H3
InChIKeySPVHFBQEUCWXSL-UHFFFAOYSA-N
XLogP6.77
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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 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
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
(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
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,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
(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
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
(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
[(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,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate
CID 162645950
methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 162914256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(CC1(OC)CC(C)(O)CO1)C1CCC23CC12CCC1C2(C)CC=C4CC(c5ccccc5)OCC4(C)C2CC(O)C13C.
What is the InChIKey of 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?
The InChIKey is SPVHFBQEUCWXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7/c1-34(43)21-40(45-6,47-23-34)20-27(33(42)44-5)28-13-17-39-22-38(28,39)16-14-30-35(2)15-12-26-18-29(25-10-8-7-9-11-25)46-24-36(26,3)31(35)19-32(41)37(30,39)4/h7-12,27-32,41,43H,13-24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 648.88 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85184158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).