(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene

C118H178O40 — CID 71696901

IUPAC(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H]6O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]%10COC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cccc(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)OC[C@H]5O6)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C118H178O40/c1-113(2,3)63-38-46-67(47-39-63)117(68-48-40-64(41-49-68)114(4,5)6)71-36-35-37-72(54-71)118(69-50-42-65(43-51-69)115(7,8)9,70-52-44-66(45-53-70)116(10,11)12)142-62-80-88-96(132-26)103(139-33)111(149-80)156-86-78(60-124-18)147-109(101(137-31)94(86)130-24)154-84-76(58-122-16)145-107(99(135-29)92(84)128-22)152-82-74(56-120-14)143-105(97(133-27)90(82)126-20)151-81-73(55-119-13)144-106(98(134-28)89(81)125-19)153-83-75(57-121-15)146-108(100(136-30)91(83)127-21)155-85-77(59-123-17)148-110(102(138-32)93(85)129-23)157-87-79(61-141-117)150-112(158-88)104(140-34)95(87)131-25/h35-54,73-112H,55-62H2,1-34H3/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m1/s1
InChIKeyMCFBMVZAUMRAMY-UVMRRRGLSA-N
MW2236.68 g/mol
LogP10.52
Rot. Bonds32

About (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene

(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene (PubChem CID 71696901) has the molecular formula C118H178O40 and a molecular weight of 2236.68 g/mol. Its IUPAC name is (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene.

Molecular Properties

Compound Name(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene
PubChem CID71696901
Molecular FormulaC118H178O40
Molecular Weight2236.68 g/mol
Exact Mass2235.19
IUPAC Name(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H]6O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]%10COC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cccc(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)OC[C@H]5O6)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C118H178O40/c1-113(2,3)63-38-46-67(47-39-63)117(68-48-40-64(41-49-68)114(4,5)6)71-36-35-37-72(54-71)118(69-50-42-65(43-51-69)115(7,8)9,70-52-44-66(45-53-70)116(10,11)12)142-62-80-88-96(132-26)103(139-33)111(149-80)156-86-78(60-124-18)147-109(101(137-31)94(86)130-24)154-84-76(58-122-16)145-107(99(135-29)92(84)128-22)152-82-74(56-120-14)143-105(97(133-27)90(82)126-20)151-81-73(55-119-13)144-106(98(134-28)89(81)125-19)153-83-75(57-121-15)146-108(100(136-30)91(83)127-21)155-85-77(59-123-17)148-110(102(138-32)93(85)129-23)157-87-79(61-141-117)150-112(158-88)104(140-34)95(87)131-25/h35-54,73-112H,55-62H2,1-34H3/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m1/s1
InChIKeyMCFBMVZAUMRAMY-UVMRRRGLSA-N
XLogP10.52
TPSA369.20 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002236.68
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene?
The IUPAC name of (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene (CID 71696901) is (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene.
What is the SMILES notation for (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene?
The canonical SMILES for (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H]6O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]%10COC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cccc(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)OC[C@H]5O6)O[C@@H]4COC)O[C@@H]3COC.
What is the InChIKey of (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene?
The InChIKey is MCFBMVZAUMRAMY-UVMRRRGLSA-N. The full InChI is InChI=1S/C118H178O40/c1-113(2,3)63-38-46-67(47-39-63)117(68-48-40-64(41-49-68)114(4,5)6)71-36-35-37-72(54-71)118(69-50-42-65(43-51-69)115(7,8)9,70-52-44-66(45-53-70)116(10,11)12)142-62-80-88-96(132-26)103(139-33)111(149-80)156-86-78(60-124-18)147-109(101(137-31)94(86)130-24)154-84-76(58-122-16)145-107(99(135-29)92(84)128-22)152-82-74(56-120-14)143-105(97(133-27)90(82)126-20)151-81-73(55-119-13)144-106(98(134-28)89(81)125-19)153-83-75(57-121-15)146-108(100(136-30)91(83)127-21)155-85-77(59-123-17)148-110(102(138-32)93(85)129-23)157-87-79(61-141-117)150-112(158-88)104(140-34)95(87)131-25/h35-54,73-112H,55-62H2,1-34H3/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m1/s1.
What are the key properties of (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene?
(1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene has a molecular weight of 2236.68 g/mol, XLogP of 10.52, 32 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,6R,7R,19R,21R,22R,23S,24R,26R,28R,29R,31R,33R,34R,36R,38R,39R,41R,43R,44R,46R,48R,49R,51R,53R,54S,55R,56S,57R,58S,59R,60S,61R,62S,63R,64S,65R)-10,10,16,16-tetrakis(4-tert-butylphenyl)-4,5,22,23,54,55,56,57,58,59,60,61,62,63,64,65-hexadecamethoxy-28,33,38,43,48,53-hexakis(methoxymethyl)-2,9,17,20,25,27,30,32,35,37,40,42,45,47,50,52,66,68-octadecaoxaundecacyclo[49.2.2.226,29.231,34.236,39.241,44.246,49.13,7.16,21.111,15.019,24]octahexaconta-11(67),12,14-triene is sourced from PubChem (CID 71696901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).