[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate

C37H66O8Si — CID 10930377

IUPAC[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
SMILESCCC(O)[C@H](CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[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/C37H66O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29-33,39H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29-,30?,31+,32+,33-,34-,35+,36+,37+/m0/s1
InChIKeyCXWIUZMZCJATAL-YZJUJROISA-N
MW667.01 g/mol
LogP8.06
Rot. Bonds12

About [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate

[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate (PubChem CID 10930377) has the molecular formula C37H66O8Si and a molecular weight of 667.01 g/mol. Its IUPAC name is [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
PubChem CID10930377
Molecular FormulaC37H66O8Si
Molecular Weight667.01 g/mol
Exact Mass666.45
IUPAC Name[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
SMILESCCC(O)[C@H](CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[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/C37H66O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29-33,39H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29-,30?,31+,32+,33-,34-,35+,36+,37+/m0/s1
InChIKeyCXWIUZMZCJATAL-YZJUJROISA-N
XLogP8.06
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.01
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

NK154183A
CID 6448837
2-trimethylsilylethyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,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]butanoate
CID 155557412
2,3,3a(2),3a,4a(2),5a(2),6,6a(2),7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-Tetracosahydro-11,12,13,14,16,17,27a-heptahydroxy-6a(2)-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethylspiro[22,26-methano-20H,24H-furo[2,3-h][1,5]dioxacyclohexacosin-24,2a(2)-[2H]pyran]-20-one
CID 3073819
(8Z,22Z)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
CID 102506483
ethyl (2E,4E,6E,8R,9R,10E,12E,16S,17S)-16-[tert-butyl(dimethyl)silyl]oxy-18-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-17-methoxy-2,4,6,8,12-pentamethyloctadeca-2,4,6,10,12-pentaenoate
CID 134942071
tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
CID 134942343
tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
CID 134942429
[(2S,4S,6R)-2-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-4-(2-hydroxyethylidene)-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]-4-(2-hydroxyethylidene)oxan-2-yl]methyl]-6-(2-hydroxyethyl)-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249740
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid
CID 154706921
(8E,22E)-3,15,16,18,20-pentahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
CID 10395302
methyl (2E,4E,6E,8R,9R,11E,18R,19S,21R,22R)-9-[(2R,3R,4S,5S,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-6-methyloxan-2-yl]oxy-18-[tert-butyl(dimethyl)silyl]oxy-22-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-21,22-dihydroxy-19-methoxy-2,4,6,8,13-pentamethyldocosa-2,4,6,11-tetraenoate
CID 60090930
3,15,16,18,20,21-Hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
CID 85118232

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The IUPAC name of [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate (CID 10930377) is [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate.
What is the SMILES notation for [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The canonical SMILES for [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate is CCC(O)[C@H](CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[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 [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The InChIKey is CXWIUZMZCJATAL-YZJUJROISA-N. The full InChI is InChI=1S/C37H66O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29-33,39H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29-,30?,31+,32+,33-,34-,35+,36+,37+/m0/s1.
What are the key properties of [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate has a molecular weight of 667.01 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-9-[(3S)-4-hydroxyhexan-3-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate is sourced from PubChem (CID 10930377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).