3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid

C43H62O16 — CID 171119604

IUPAC3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
SMILESC[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C
InChIInChI=1S/C43H62O16/c1-19(12-20(44)35-39(4,5)59-35)30-21(45)14-40(6)25-9-8-24-38(2,3)27(10-11-42(24)18-43(25,42)26(48)15-41(30,40)7)56-37-34(57-29(51)13-28(49)50)33(23(47)17-55-37)58-36-32(53)31(52)22(46)16-54-36/h9,19,22-24,26-27,30-37,46-48,52-53H,8,10-18H2,1-7H3,(H,49,50)/t19-,22-,23-,24+,26+,27+,30+,31+,32-,33+,34-,35+,36+,37+,40+,41-,42-,43+/m1/s1
InChIKeyAMJGGDSVVAVKNH-ZLAIYQAUSA-N
MW834.95 g/mol
LogP1.58
Rot. Bonds11

About 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid

3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 171119604) has the molecular formula C43H62O16 and a molecular weight of 834.95 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
PubChem CID171119604
Molecular FormulaC43H62O16
Molecular Weight834.95 g/mol
Exact Mass834.40
IUPAC Name3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
SMILESC[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C
InChIInChI=1S/C43H62O16/c1-19(12-20(44)35-39(4,5)59-35)30-21(45)14-40(6)25-9-8-24-38(2,3)27(10-11-42(24)18-43(25,42)26(48)15-41(30,40)7)56-37-34(57-29(51)13-28(49)50)33(23(47)17-55-37)58-36-32(53)31(52)22(46)16-54-36/h9,19,22-24,26-27,30-37,46-48,52-53H,8,10-18H2,1-7H3,(H,49,50)/t19-,22-,23-,24+,26+,27+,30+,31+,32-,33+,34-,35+,36+,37+,40+,41-,42-,43+/m1/s1
InChIKeyAMJGGDSVVAVKNH-ZLAIYQAUSA-N
XLogP1.58
TPSA248.34 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.95
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid with MolForge

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Related Compounds

(1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 102150416
(1S,3R,6S,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 10484169
(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-6,18-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 10413064
[(1R,3S,6R,8S,12R,15R,16R,17R)-15-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 162968488
[(1S,3R,6S,8S,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 162843798
(1S,3R,6S,8R,12R,13R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 10032201
[(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101079528
(1S,2S,4R,5R,6R,9R,10R,12R,16R,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
CID 10008346
(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
CID 162934114
[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 162908291
[(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162967206
(2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol
CID 162914479

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid (CID 171119604) is 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid is C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C.
What is the InChIKey of 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?
The InChIKey is AMJGGDSVVAVKNH-ZLAIYQAUSA-N. The full InChI is InChI=1S/C43H62O16/c1-19(12-20(44)35-39(4,5)59-35)30-21(45)14-40(6)25-9-8-24-38(2,3)27(10-11-42(24)18-43(25,42)26(48)15-41(30,40)7)56-37-34(57-29(51)13-28(49)50)33(23(47)17-55-37)58-36-32(53)31(52)22(46)16-54-36/h9,19,22-24,26-27,30-37,46-48,52-53H,8,10-18H2,1-7H3,(H,49,50)/t19-,22-,23-,24+,26+,27+,30+,31+,32-,33+,34-,35+,36+,37+,40+,41-,42-,43+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid?
3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 834.95 g/mol, XLogP of 1.58, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 171119604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).