(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

C54H98O11Si2 — CID 10964131

IUPAC(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C54H98O11Si2/c1-17-41(50(57)58)43-27-26-35(10)48(60-43)39(14)46(55)38(13)47(56)42(18-2)49-36(11)34-37(12)53(61-49)31-29-45(62-66(20-4,21-5)22-6)54(64-53)33-32-51(16,63-54)44-28-30-52(19-3,40(15)59-44)65-67(23-7,24-8)25-9/h29,31,35-46,48-49,55H,17-28,30,32-34H2,1-16H3,(H,57,58)/t35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,48+,49-,51-,52+,53+,54-/m0/s1
InChIKeyBYFWPWKALAGIKO-BBCFZFHASA-N
MW979.54 g/mol
LogP12.25
Rot. Bonds22

About (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (PubChem CID 10964131) has the molecular formula C54H98O11Si2 and a molecular weight of 979.54 g/mol. Its IUPAC name is (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
PubChem CID10964131
Molecular FormulaC54H98O11Si2
Molecular Weight979.54 g/mol
Exact Mass978.66
IUPAC Name(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C54H98O11Si2/c1-17-41(50(57)58)43-27-26-35(10)48(60-43)39(14)46(55)38(13)47(56)42(18-2)49-36(11)34-37(12)53(61-49)31-29-45(62-66(20-4,21-5)22-6)54(64-53)33-32-51(16,63-54)44-28-30-52(19-3,40(15)59-44)65-67(23-7,24-8)25-9/h29,31,35-46,48-49,55H,17-28,30,32-34H2,1-16H3,(H,57,58)/t35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,48+,49-,51-,52+,53+,54-/m0/s1
InChIKeyBYFWPWKALAGIKO-BBCFZFHASA-N
XLogP12.25
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.54
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid with MolForge

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Related Compounds

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CID 3085092
Narasin
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Narasino
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CID 23682228
(2R)-2-[(5S)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,10S,12R,15R)-3-[(5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
CID 16213105
Salinomycin Na
CID 45479870
Salinomycin, 20-deoxy-20-oxo
CID 71626587
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-15-acetyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
CID 89682041
Narasin, 20-deoxy-17-epi-
CID 3053530
sodium 2-[6-[6-[(3R,5R)-3-[(5S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 23713226
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-acetyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 71626520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The IUPAC name of (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (CID 10964131) is (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.
What is the InChIKey of (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The InChIKey is BYFWPWKALAGIKO-BBCFZFHASA-N. The full InChI is InChI=1S/C54H98O11Si2/c1-17-41(50(57)58)43-27-26-35(10)48(60-43)39(14)46(55)38(13)47(56)42(18-2)49-36(11)34-37(12)53(61-49)31-29-45(62-66(20-4,21-5)22-6)54(64-53)33-32-51(16,63-54)44-28-30-52(19-3,40(15)59-44)65-67(23-7,24-8)25-9/h29,31,35-46,48-49,55H,17-28,30,32-34H2,1-16H3,(H,57,58)/t35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,48+,49-,51-,52+,53+,54-/m0/s1.
What are the key properties of (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid has a molecular weight of 979.54 g/mol, XLogP of 12.25, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid is sourced from PubChem (CID 10964131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).