(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one

C68H106O13Si2 — CID 53483806

IUPAC(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one
SMILESC=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)COCc3ccccc3)CCC(COCOC)=C[C@@H]2[C@@H]2O[C@H](c3ccccc3)O[C@H](/C=C/C(O)C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@@H](CC[C@@]5(C)O[Si](CC)(CC)CC)C1)O4)O3)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C68H106O13Si2/c1-12-83(13-2,14-3)81-65(7)35-33-58-41-50(4)23-21-29-61(70)66(44-51(5)52(6)45-73-46-53-24-17-15-18-25-53)36-32-54(47-74-48-71-8)42-59(66)62-63(75-49-72-39-40-82(9,10)11)60(76-64(77-62)55-26-19-16-20-27-55)31-30-56(69)43-57-28-22-34-67(78-57)37-38-68(65,79-58)80-67/h15-20,24-27,30-31,42,51-52,56-60,62-64,69H,4,12-14,21-23,28-29,32-41,43-49H2,1-3,5-11H3/b31-30+/t51-,52-,56?,57+,58-,59+,60+,62-,63+,64+,65+,66+,67+,68+/m0/s1
InChIKeyZNDDOTQMZUYFTQ-CCSQXPPCSA-N
MW1187.75 g/mol
LogP14.73
Rot. Bonds23

About (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one

(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one (PubChem CID 53483806) has the molecular formula C68H106O13Si2 and a molecular weight of 1187.75 g/mol. Its IUPAC name is (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one.

Molecular Properties

Compound Name(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one
PubChem CID53483806
Molecular FormulaC68H106O13Si2
Molecular Weight1187.75 g/mol
Exact Mass1186.72
IUPAC Name(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one
SMILESC=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)COCc3ccccc3)CCC(COCOC)=C[C@@H]2[C@@H]2O[C@H](c3ccccc3)O[C@H](/C=C/C(O)C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@@H](CC[C@@]5(C)O[Si](CC)(CC)CC)C1)O4)O3)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C68H106O13Si2/c1-12-83(13-2,14-3)81-65(7)35-33-58-41-50(4)23-21-29-61(70)66(44-51(5)52(6)45-73-46-53-24-17-15-18-25-53)36-32-54(47-74-48-71-8)42-59(66)62-63(75-49-72-39-40-82(9,10)11)60(76-64(77-62)55-26-19-16-20-27-55)31-30-56(69)43-57-28-22-34-67(78-57)37-38-68(65,79-58)80-67/h15-20,24-27,30-31,42,51-52,56-60,62-64,69H,4,12-14,21-23,28-29,32-41,43-49H2,1-3,5-11H3/b31-30+/t51-,52-,56?,57+,58-,59+,60+,62-,63+,64+,65+,66+,67+,68+/m0/s1
InChIKeyZNDDOTQMZUYFTQ-CCSQXPPCSA-N
XLogP14.73
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.75
LogP ≤ 514.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one with MolForge

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Related Compounds

(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-24-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-21-[(2S,3R)-4-hydroxy-2,3-dimethylbutyl]-11,30-dimethyl-16-methylidene-29-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 24851040
[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
CID 102380496
(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 102302713
(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile
CID 11308233
tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
CID 10855004
(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
CID 99772630
(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1R,2S,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
CID 99961732
tert-butyl-[[(1R,2S)-2-[(4S,5S,6R)-2,2-dimethyl-6-prop-1-en-2-yl-5-triethylsilyloxy-1,3-dioxan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]methoxy]-dimethylsilane
CID 11354872
(1R,5S,6S,10R,11S,12R)-5,6-bis(phenylmethoxy)-10-triethylsilyloxy-11,12-bis(2-trimethylsilylethoxymethoxy)cyclododeca-3,7-diyn-1-ol
CID 10557354
(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one
CID 99694893
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
CID 101227890

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one?
The IUPAC name of (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one (CID 53483806) is (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one.
What is the SMILES notation for (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one?
The canonical SMILES for (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one is C=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)COCc3ccccc3)CCC(COCOC)=C[C@@H]2[C@@H]2O[C@H](c3ccccc3)O[C@H](/C=C/C(O)C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@@H](CC[C@@]5(C)O[Si](CC)(CC)CC)C1)O4)O3)[C@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one?
The InChIKey is ZNDDOTQMZUYFTQ-CCSQXPPCSA-N. The full InChI is InChI=1S/C68H106O13Si2/c1-12-83(13-2,14-3)81-65(7)35-33-58-41-50(4)23-21-29-61(70)66(44-51(5)52(6)45-73-46-53-24-17-15-18-25-53)36-32-54(47-74-48-71-8)42-59(66)62-63(75-49-72-39-40-82(9,10)11)60(76-64(77-62)55-26-19-16-20-27-55)31-30-56(69)43-57-28-22-34-67(78-57)37-38-68(65,79-58)80-67/h15-20,24-27,30-31,42,51-52,56-60,62-64,69H,4,12-14,21-23,28-29,32-41,43-49H2,1-3,5-11H3/b31-30+/t51-,52-,56?,57+,58-,59+,60+,62-,63+,64+,65+,66+,67+,68+/m0/s1.
What are the key properties of (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one?
(1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one has a molecular weight of 1187.75 g/mol, XLogP of 14.73, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,11E,13R,15R,17S,18S,23R,30S,33R,35R)-23-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-10-hydroxy-20-(methoxymethoxymethyl)-33-methyl-28-methylidene-15-phenyl-33-triethylsilyloxy-35-(2-trimethylsilylethoxymethoxy)-14,16,34,36,37-pentaoxahexacyclo[28.3.1.11,4.14,8.113,17.018,23]heptatriaconta-11,19-dien-24-one is sourced from PubChem (CID 53483806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).