(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

C38H48O6 — CID 162940416

IUPAC(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
SMILESCC(=C[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H]1O)CO
InChIInChI=1S/C38H48O6/c1-22(19-39)16-27-32(41)31(33(42)44-27)25-11-15-38-20-37(25,38)14-12-28-34(2)13-10-24-17-26(23-8-6-5-7-9-23)43-21-35(24,3)29(34)18-30(40)36(28,38)4/h5-10,12,14,16,25-32,39-41H,11,13,15,17-21H2,1-4H3/t25-,26-,27-,28+,29+,30+,31+,32-,34+,35-,36-,37+,38+/m0/s1
InChIKeyYFLFZSFVUVLDTP-CSZVTDFGSA-N
MW600.80 g/mol
LogP5.69
Rot. Bonds4

About (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

(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 (PubChem CID 162940416) has the molecular formula C38H48O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162940416
Molecular FormulaC38H48O6
Molecular Weight600.80 g/mol
Exact Mass600.35
IUPAC Name(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
SMILESCC(=C[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H]1O)CO
InChIInChI=1S/C38H48O6/c1-22(19-39)16-27-32(41)31(33(42)44-27)25-11-15-38-20-37(25,38)14-12-28-34(2)13-10-24-17-26(23-8-6-5-7-9-23)43-21-35(24,3)29(34)18-30(40)36(28,38)4/h5-10,12,14,16,25-32,39-41H,11,13,15,17-21H2,1-4H3/t25-,26-,27-,28+,29+,30+,31+,32-,34+,35-,36-,37+,38+/m0/s1
InChIKeyYFLFZSFVUVLDTP-CSZVTDFGSA-N
XLogP5.69
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
[(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
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,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
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
(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
(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
(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,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=C[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H]1O)CO.
What is the InChIKey of (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?
The InChIKey is YFLFZSFVUVLDTP-CSZVTDFGSA-N. The full InChI is InChI=1S/C38H48O6/c1-22(19-39)16-27-32(41)31(33(42)44-27)25-11-15-38-20-37(25,38)14-12-28-34(2)13-10-24-17-26(23-8-6-5-7-9-23)43-21-35(24,3)29(34)18-30(40)36(28,38)4/h5-10,12,14,16,25-32,39-41H,11,13,15,17-21H2,1-4H3/t25-,26-,27-,28+,29+,30+,31+,32-,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.80 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162940416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).