(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

C38H54O7 — CID 72707902

IUPAC(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
SMILESCC(O)(CO)[C@H]1C[C@H](O)[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)[C@@H](O)O1
InChIInChI=1S/C38H54O7/c1-34-16-14-28-35(2)15-13-23-17-26(22-9-7-6-8-10-22)44-21-36(23,3)29(35)19-30(41)38(28,5)27(34)12-11-24(34)32-25(40)18-31(45-33(32)42)37(4,43)20-39/h6-10,12-13,24-26,28-33,39-43H,11,14-21H2,1-5H3/t24-,25-,26-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37?,38-/m0/s1
InChIKeyODSGGSFTIXWGOT-ILCGMRMXSA-N
MW622.84 g/mol
LogP5.07
Rot. Bonds4

About (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

(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 (PubChem CID 72707902) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72707902
Molecular FormulaC38H54O7
Molecular Weight622.84 g/mol
Exact Mass622.39
IUPAC Name(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
SMILESCC(O)(CO)[C@H]1C[C@H](O)[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)[C@@H](O)O1
InChIInChI=1S/C38H54O7/c1-34-16-14-28-35(2)15-13-23-17-26(22-9-7-6-8-10-22)44-21-36(23,3)29(35)19-30(41)38(28,5)27(34)12-11-24(34)32-25(40)18-31(45-33(32)42)37(4,43)20-39/h6-10,12-13,24-26,28-33,39-43H,11,14-21H2,1-5H3/t24-,25-,26-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37?,38-/m0/s1
InChIKeyODSGGSFTIXWGOT-ILCGMRMXSA-N
XLogP5.07
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
(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,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 23658648
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,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162945587
7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162886329
(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23661411
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 23658647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)(CO)[C@H]1C[C@H](O)[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)[C@@H](O)O1.
What is the InChIKey of (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?
The InChIKey is ODSGGSFTIXWGOT-ILCGMRMXSA-N. The full InChI is InChI=1S/C38H54O7/c1-34-16-14-28-35(2)15-13-23-17-26(22-9-7-6-8-10-22)44-21-36(23,3)29(35)19-30(41)38(28,5)27(34)12-11-24(34)32-25(40)18-31(45-33(32)42)37(4,43)20-39/h6-10,12-13,24-26,28-33,39-43H,11,14-21H2,1-5H3/t24-,25-,26-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37?,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.84 g/mol, XLogP of 5.07, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).