(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid

C70H132O13S2Si4 — CID 23629339

IUPAC(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)[C@@H](O)[C@H](C)[C@H](CC1([C@@H](C)/C=C(\C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](OC)[C@@H](OCOCC[Si](C)(C)C)C(=O)O)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C70H132O13S2Si4/c1-28-30-51(8)41-52(9)64(80-46-77-35-39-86(20,21)22)60(44-71)62(72)55(12)61(82-88(26,27)69(15,16)17)43-70(84-37-29-38-85-70)54(11)42-53(10)63(83-89(48(2)3,49(4)5)50(6)7)56(13)65(79-45-58-31-33-59(75-18)34-32-58)57(14)66(76-19)67(68(73)74)81-47-78-36-40-87(23,24)25/h28,30-34,41-42,48-51,54-57,60-67,71-72H,29,35-40,43-47H2,1-27H3,(H,73,74)/b30-28-,52-41+,53-42+/t51-,54-,55+,56+,57+,60-,61-,62-,63-,64+,65-,66-,67+/m0/s1
InChIKeyIGTBIWXUSSDPQL-HYNSICHHSA-N
MW1358.29 g/mol
LogP17.60
Rot. Bonds43

About (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid

(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid (PubChem CID 23629339) has the molecular formula C70H132O13S2Si4 and a molecular weight of 1358.29 g/mol. Its IUPAC name is (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid.

Molecular Properties

Compound Name(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid
PubChem CID23629339
Molecular FormulaC70H132O13S2Si4
Molecular Weight1358.29 g/mol
Exact Mass1356.82
IUPAC Name(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)[C@@H](O)[C@H](C)[C@H](CC1([C@@H](C)/C=C(\C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](OC)[C@@H](OCOCC[Si](C)(C)C)C(=O)O)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C70H132O13S2Si4/c1-28-30-51(8)41-52(9)64(80-46-77-35-39-86(20,21)22)60(44-71)62(72)55(12)61(82-88(26,27)69(15,16)17)43-70(84-37-29-38-85-70)54(11)42-53(10)63(83-89(48(2)3,49(4)5)50(6)7)56(13)65(79-45-58-31-33-59(75-18)34-32-58)57(14)66(76-19)67(68(73)74)81-47-78-36-40-87(23,24)25/h28,30-34,41-42,48-51,54-57,60-67,71-72H,29,35-40,43-47H2,1-27H3,(H,73,74)/b30-28-,52-41+,53-42+/t51-,54-,55+,56+,57+,60-,61-,62-,63-,64+,65-,66-,67+/m0/s1
InChIKeyIGTBIWXUSSDPQL-HYNSICHHSA-N
XLogP17.60
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.29
LogP ≤ 517.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate
CID 12000209
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
CID 71490748
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274
(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol
CID 123672854
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
(2E,4S,6S,7R,8R,9E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethylundeca-2,9-dienal
CID 11061225

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid?
The IUPAC name of (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid (CID 23629339) is (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid.
What is the SMILES notation for (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid?
The canonical SMILES for (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid is C/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)[C@@H](O)[C@H](C)[C@H](CC1([C@@H](C)/C=C(\C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](OC)[C@@H](OCOCC[Si](C)(C)C)C(=O)O)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid?
The InChIKey is IGTBIWXUSSDPQL-HYNSICHHSA-N. The full InChI is InChI=1S/C70H132O13S2Si4/c1-28-30-51(8)41-52(9)64(80-46-77-35-39-86(20,21)22)60(44-71)62(72)55(12)61(82-88(26,27)69(15,16)17)43-70(84-37-29-38-85-70)54(11)42-53(10)63(83-89(48(2)3,49(4)5)50(6)7)56(13)65(79-45-58-31-33-59(75-18)34-32-58)57(14)66(76-19)67(68(73)74)81-47-78-36-40-87(23,24)25/h28,30-34,41-42,48-51,54-57,60-67,71-72H,29,35-40,43-47H2,1-27H3,(H,73,74)/b30-28-,52-41+,53-42+/t51-,54-,55+,56+,57+,60-,61-,62-,63-,64+,65-,66-,67+/m0/s1.
What are the key properties of (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid?
(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid has a molecular weight of 1358.29 g/mol, XLogP of 17.60, 43 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid is sourced from PubChem (CID 23629339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).