[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C42H66O13 — CID 56600067

IUPAC[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
InChIKeyMIOBGTKJTCKTTC-XADNGMGVSA-N
MW778.98 g/mol
LogP3.45
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 56600067) has the molecular formula C42H66O13 and a molecular weight of 778.98 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID56600067
Molecular FormulaC42H66O13
Molecular Weight778.98 g/mol
Exact Mass778.45
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
InChIKeyMIOBGTKJTCKTTC-XADNGMGVSA-N
XLogP3.45
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11124977
(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol
CID 163059484
(1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
CID 10078394
(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one
CID 163064145
(1R,5S,6R,7R,10R,11R,14S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 10032724
(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one
CID 163035299
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 102425911
[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163066736
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 118603906
[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 10628802
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 56600067) is [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is MIOBGTKJTCKTTC-XADNGMGVSA-N. The full InChI is InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 778.98 g/mol, XLogP of 3.45, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 56600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).