[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate

C48H72O17 — CID 11378039

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@@H]4[C@H](CC[C@]5(C)[C@@H]6[C@H](C[C@@H]45)O[C@]4(CC[C@H](C)CO4)[C@H]6C)[C@@]4(C)CC[C@H](O)C[C@H]34)O[C@H](C)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C48H72O17/c1-22-11-16-48(56-20-22)23(2)38-36(65-48)19-33-31-18-35(34-17-30(54)12-14-46(34,9)32(31)13-15-47(33,38)10)63-45-43(62-29(8)53)41(39(24(3)57-45)59-26(5)50)64-44-42(61-28(7)52)40(60-27(6)51)37(21-55-44)58-25(4)49/h22-24,30-45,54H,11-21H2,1-10H3/t22-,23-,24+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43+,44-,45-,46+,47-,48+/m0/s1
InChIKeyLGFSQCYLXZREGY-LRVVTRPOSA-N
MW921.09 g/mol
LogP4.93
Rot. Bonds9

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate (PubChem CID 11378039) has the molecular formula C48H72O17 and a molecular weight of 921.09 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
PubChem CID11378039
Molecular FormulaC48H72O17
Molecular Weight921.09 g/mol
Exact Mass920.48
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@@H]4[C@H](CC[C@]5(C)[C@@H]6[C@H](C[C@@H]45)O[C@]4(CC[C@H](C)CO4)[C@H]6C)[C@@]4(C)CC[C@H](O)C[C@H]34)O[C@H](C)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C48H72O17/c1-22-11-16-48(56-20-22)23(2)38-36(65-48)19-33-31-18-35(34-17-30(54)12-14-46(34,9)32(31)13-15-47(33,38)10)63-45-43(62-29(8)53)41(39(24(3)57-45)59-26(5)50)64-44-42(61-28(7)52)40(60-27(6)51)37(21-55-44)58-25(4)49/h22-24,30-45,54H,11-21H2,1-10H3/t22-,23-,24+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43+,44-,45-,46+,47-,48+/m0/s1
InChIKeyLGFSQCYLXZREGY-LRVVTRPOSA-N
XLogP4.93
TPSA207.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol
CID 72808810
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
[(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 163069435
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 11094458
(2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102194643
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 54581895
[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 11355019
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate (CID 11378039) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O[C@H]3C[C@@H]4[C@H](CC[C@]5(C)[C@@H]6[C@H](C[C@@H]45)O[C@]4(CC[C@H](C)CO4)[C@H]6C)[C@@]4(C)CC[C@H](O)C[C@H]34)O[C@H](C)[C@H]2OC(C)=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The InChIKey is LGFSQCYLXZREGY-LRVVTRPOSA-N. The full InChI is InChI=1S/C48H72O17/c1-22-11-16-48(56-20-22)23(2)38-36(65-48)19-33-31-18-35(34-17-30(54)12-14-46(34,9)32(31)13-15-47(33,38)10)63-45-43(62-29(8)53)41(39(24(3)57-45)59-26(5)50)64-44-42(61-28(7)52)40(60-27(6)51)37(21-55-44)58-25(4)49/h22-24,30-45,54H,11-21H2,1-10H3/t22-,23-,24+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43+,44-,45-,46+,47-,48+/m0/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate has a molecular weight of 921.09 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 11378039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).