(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol

C71H135ClO15Si4 — CID 57380567

IUPAC(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol
SMILESC=CC(O)C[C@@H]1O[C@]2(C[C@@H]1O)O[C@]1(CC[C@@H]2C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]4CCC[C@H](CCO)O4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)CC[C@@H]2OC)O1
InChIInChI=1S/C71H135ClO15Si4/c1-23-52(74)43-61-57(75)47-71(81-61)51(10)36-40-70(87-71)48-62(77-18)63(72)58(79-70)34-33-50(9)64(85-90(24-2,25-3)26-4)66(86-91(27-5,28-6)29-7)65-59(76-17)37-41-69(82-65)39-35-49(8)60(80-69)46-56(84-89(21,22)68(14,15)16)45-55(83-88(19,20)67(11,12)13)44-54-32-30-31-53(78-54)38-42-73/h23,35,39,49-66,73-75H,1,24-34,36-38,40-48H2,2-22H3/t49-,50-,51-,52?,53+,54-,55+,56-,57-,58+,59-,60+,61-,62+,63+,64-,65-,66-,69-,70+,71+/m0/s1
InChIKeyGYGPEJNYSMHHQI-IBFLKHKVSA-N
MW1376.64 g/mol
LogP16.27
Rot. Bonds33

About (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol

(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol (PubChem CID 57380567) has the molecular formula C71H135ClO15Si4 and a molecular weight of 1376.64 g/mol. Its IUPAC name is (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol.

Molecular Properties

Compound Name(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol
PubChem CID57380567
Molecular FormulaC71H135ClO15Si4
Molecular Weight1376.64 g/mol
Exact Mass1374.86
IUPAC Name(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol
SMILESC=CC(O)C[C@@H]1O[C@]2(C[C@@H]1O)O[C@]1(CC[C@@H]2C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]4CCC[C@H](CCO)O4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)CC[C@@H]2OC)O1
InChIInChI=1S/C71H135ClO15Si4/c1-23-52(74)43-61-57(75)47-71(81-61)51(10)36-40-70(87-71)48-62(77-18)63(72)58(79-70)34-33-50(9)64(85-90(24-2,25-3)26-4)66(86-91(27-5,28-6)29-7)65-59(76-17)37-41-69(82-65)39-35-49(8)60(80-69)46-56(84-89(21,22)68(14,15)16)45-55(83-88(19,20)67(11,12)13)44-54-32-30-31-53(78-54)38-42-73/h23,35,39,49-66,73-75H,1,24-34,36-38,40-48H2,2-22H3/t49-,50-,51-,52?,53+,54-,55+,56-,57-,58+,59-,60+,61-,62+,63+,64-,65-,66-,69-,70+,71+/m0/s1
InChIKeyGYGPEJNYSMHHQI-IBFLKHKVSA-N
XLogP16.27
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.64
LogP ≤ 516.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol with MolForge

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Related Compounds

(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol
CID 24866235
1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 44632422
(2R)-2-hydroxy-2-[(2R,3S,6R,8R,9S)-3-methoxy-9-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-10-en-2-yl]acetaldehyde
CID 102409905
(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid
CID 102072967
methyl 2-[(2R,6S)-6-[(2R,4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-7-methyl-6-triethylsilyloxynon-8-enyl]oxan-2-yl]acetate
CID 132539539
methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
CID 74218338
trans-(1S,2S)-1-[(3S,4S,5S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-3-methoxyhexyl]-2-[(2S,3R,5S,7R)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-[(2S,6R)-6-(2-phenylmethoxyethyl)oxan-2-yl]octan-2-yl]cyclopropan-1-ol
CID 24828773
(3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxydec-9-en-1-ol
CID 52912234
2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
CID 56602215
2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
ethyl (4R,5R)-5-[(1S,2S,8S,9R,11R,13R)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-2-methoxy-1,9-bis[(4-methoxyphenyl)methoxy]-8-methyl-5-oxotetradec-6-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 44632420
2-[(4R,6R,8R,10S,13R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-13-triethylsilyloxy-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]ethanol
CID 11663915

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol?
The IUPAC name of (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol (CID 57380567) is (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol.
What is the SMILES notation for (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol?
The canonical SMILES for (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol is C=CC(O)C[C@@H]1O[C@]2(C[C@@H]1O)O[C@]1(CC[C@@H]2C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]2O[C@@]3(C=C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]4CCC[C@H](CCO)O4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)CC[C@@H]2OC)O1.
What is the InChIKey of (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol?
The InChIKey is GYGPEJNYSMHHQI-IBFLKHKVSA-N. The full InChI is InChI=1S/C71H135ClO15Si4/c1-23-52(74)43-61-57(75)47-71(81-61)51(10)36-40-70(87-71)48-62(77-18)63(72)58(79-70)34-33-50(9)64(85-90(24-2,25-3)26-4)66(86-91(27-5,28-6)29-7)65-59(76-17)37-41-69(82-65)39-35-49(8)60(80-69)46-56(84-89(21,22)68(14,15)16)45-55(83-88(19,20)67(11,12)13)44-54-32-30-31-53(78-54)38-42-73/h23,35,39,49-66,73-75H,1,24-34,36-38,40-48H2,2-22H3/t49-,50-,51-,52?,53+,54-,55+,56-,57-,58+,59-,60+,61-,62+,63+,64-,65-,66-,69-,70+,71+/m0/s1.
What are the key properties of (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol?
(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol has a molecular weight of 1376.64 g/mol, XLogP of 16.27, 33 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol is sourced from PubChem (CID 57380567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).