(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol

C55H83IO5SSi2 — CID 11040410

IUPAC(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C55H83IO5SSi2/c1-39(2)63(40(3)4,41(5)6)61-52(37-50(57)45(10)54(58-14)44(9)38-56)43(8)26-24-25-42(7)51-35-46(36-53(60-51)62-47-27-18-15-19-28-47)33-34-59-64(55(11,12)13,48-29-20-16-21-30-48)49-31-22-17-23-32-49/h15-32,38-42,45-46,50-54,57H,33-37H2,1-14H3/b25-24+,43-26+,44-38+/t42-,45+,46-,50+,51-,52+,53+,54+/m1/s1
InChIKeyFQDRSUGUKVXPOD-NNYOIGKOSA-N
MW1039.41 g/mol
LogP14.31
Rot. Bonds23

About (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol

(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol (PubChem CID 11040410) has the molecular formula C55H83IO5SSi2 and a molecular weight of 1039.41 g/mol. Its IUPAC name is (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol.

Molecular Properties

Compound Name(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol
PubChem CID11040410
Molecular FormulaC55H83IO5SSi2
Molecular Weight1039.41 g/mol
Exact Mass1038.45
IUPAC Name(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C55H83IO5SSi2/c1-39(2)63(40(3)4,41(5)6)61-52(37-50(57)45(10)54(58-14)44(9)38-56)43(8)26-24-25-42(7)51-35-46(36-53(60-51)62-47-27-18-15-19-28-47)33-34-59-64(55(11,12)13,48-29-20-16-21-30-48)49-31-22-17-23-32-49/h15-32,38-42,45-46,50-54,57H,33-37H2,1-14H3/b25-24+,43-26+,44-38+/t42-,45+,46-,50+,51-,52+,53+,54+/m1/s1
InChIKeyFQDRSUGUKVXPOD-NNYOIGKOSA-N
XLogP14.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.41
LogP ≤ 514.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 138982694
[(3R,6S)-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-yl]oxy-tri(propan-2-yl)silane
CID 164668925
2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3R,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol
CID 60007588
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-methyl-6-[(1R)-1-phenylmethoxy-3,3-bis(phenylsulfanyl)propyl]-5-tri(propan-2-yl)silyloxyoxan-3-ol
CID 60007594
(1R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-5-phenylmethoxy-3-phenylsulfanyl-2-oxabicyclo[4.2.0]octane-6,8-diol
CID 69603660
2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol
CID 146032703
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-methyl-6-[(1R)-1-phenylmethoxy-3,3-bis(phenylsulfanyl)propyl]-5-tri(propan-2-yl)silyloxyoxan-3-ol;molecular hydrogen
CID 157711009
TBDMS(-2)[Trt(-6)]Gal(b)-SPh
CID 10865104
(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-triene-5,7-diol
CID 10865847
(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,5-diol
CID 10897549
tert-butyl-[2-[(2R,4R,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]ethoxy]-diphenylsilane
CID 10941319
(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
CID 11028654

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol?
The IUPAC name of (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol (CID 11040410) is (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol.
What is the SMILES notation for (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol?
The canonical SMILES for (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol is CO[C@@H](/C(C)=C/I)[C@@H](C)[C@@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol?
The InChIKey is FQDRSUGUKVXPOD-NNYOIGKOSA-N. The full InChI is InChI=1S/C55H83IO5SSi2/c1-39(2)63(40(3)4,41(5)6)61-52(37-50(57)45(10)54(58-14)44(9)38-56)43(8)26-24-25-42(7)51-35-46(36-53(60-51)62-47-27-18-15-19-28-47)33-34-59-64(55(11,12)13,48-29-20-16-21-30-48)49-31-22-17-23-32-49/h15-32,38-42,45-46,50-54,57H,33-37H2,1-14H3/b25-24+,43-26+,44-38+/t42-,45+,46-,50+,51-,52+,53+,54+/m1/s1.
What are the key properties of (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol?
(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol has a molecular weight of 1039.41 g/mol, XLogP of 14.31, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol is sourced from PubChem (CID 11040410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).