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

C39H52O7 — CID 102003025

IUPACmethyl 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
SMILESCOC(=O)C(CC(=O)CC(C)(O)CO)C1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C
InChIInChI=1S/C39H52O7/c1-34(44,22-40)20-26(41)18-27(33(43)45-5)28-12-16-39-21-38(28,39)15-13-30-35(2)14-11-25-17-29(24-9-7-6-8-10-24)46-23-36(25,3)31(35)19-32(42)37(30,39)4/h6-11,13,15,27-32,40,42,44H,12,14,16-23H2,1-5H3/t27?,28?,29-,30+,31+,32+,34?,35+,36-,37-,38+,39+/m0/s1
InChIKeyALPNOVCGOWNGSI-LAGWCKPZSA-N
MW632.84 g/mol
LogP5.73
Rot. Bonds8

About 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

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 (PubChem CID 102003025) has the molecular formula C39H52O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102003025
Molecular FormulaC39H52O7
Molecular Weight632.84 g/mol
Exact Mass632.37
IUPAC Namemethyl 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
SMILESCOC(=O)C(CC(=O)CC(C)(O)CO)C1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C
InChIInChI=1S/C39H52O7/c1-34(44,22-40)20-26(41)18-27(33(43)45-5)28-12-16-39-21-38(28,39)15-13-30-35(2)14-11-25-17-29(24-9-7-6-8-10-24)46-23-36(25,3)31(35)19-32(42)37(30,39)4/h6-11,13,15,27-32,40,42,44H,12,14,16-23H2,1-5H3/t27?,28?,29-,30+,31+,32+,34?,35+,36-,37-,38+,39+/m0/s1
InChIKeyALPNOVCGOWNGSI-LAGWCKPZSA-N
XLogP5.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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,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
(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
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
(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,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
4-amino-1-(5,5-dimethyl-2-phenylmorpholin-4-yl)-3-methoxybutan-1-one
CID 120591420
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,2-dihydroxy-2-methylheptan-4-one
CID 6439609
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(CC(=O)CC(C)(O)CO)C1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C.
What is the InChIKey of 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?
The InChIKey is ALPNOVCGOWNGSI-LAGWCKPZSA-N. The full InChI is InChI=1S/C39H52O7/c1-34(44,22-40)20-26(41)18-27(33(43)45-5)28-12-16-39-21-38(28,39)15-13-30-35(2)14-11-25-17-29(24-9-7-6-8-10-24)46-23-36(25,3)31(35)19-32(42)37(30,39)4/h6-11,13,15,27-32,40,42,44H,12,14,16-23H2,1-5H3/t27?,28?,29-,30+,31+,32+,34?,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.84 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102003025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).