[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate

C84H112O56 — CID 172907884

IUPAC[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@@H]6[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]8[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]8COC(C)=O)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
InChIInChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/t50-,51-,52-,53-,54-,55-,56?,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-/m1/s1
InChIKeyNOPKOJDDVCBPTP-QZKNZMBFSA-N
MW2017.76 g/mol
LogP-3.24
Rot. Bonds28

About [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate

[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate (PubChem CID 172907884) has the molecular formula C84H112O56 and a molecular weight of 2017.76 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
PubChem CID172907884
Molecular FormulaC84H112O56
Molecular Weight2017.76 g/mol
Exact Mass2016.59
IUPAC Name[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@@H]6[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]8[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]8COC(C)=O)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
InChIInChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/t50-,51-,52-,53-,54-,55-,56?,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-/m1/s1
InChIKeyNOPKOJDDVCBPTP-QZKNZMBFSA-N
XLogP-3.24
TPSA681.52 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002017.76
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate with MolForge

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Related Compounds

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-10,15,20,25-tetrakis(acetyloxymethyl)-30-(prop-2-enoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 50917667
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecaacetyloxy-10,15,20,25,30,35,40-heptakis(acetyloxymethyl)-55-prop-2-ynoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl acetate
CID 71528679
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1R,18S,20R,21S,22R)-21,22-diacetyloxy-2,5,8,11,14,17,19-heptaoxabicyclo[16.2.2]docosan-20-yl]methyl acetate
CID 10097769
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 50917857
[(1R,3S,6R,8S,11R,13S,16R,18S,21R,23R,26R,28R,31R,33S,36S,38S,40S,42R,44R,46S,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-5,15,20,30-tetrakis(acetyloxymethyl)-10,25-bis(azidomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-35-yl]methyl acetate
CID 88892401
[37,38,39,40,41,42,43,44,45,46,47,48,49-tridecaacetyloxy-5,10,15,20,25,30,35-heptakis(acetylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] acetate
CID 177490238
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?
The IUPAC name of [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate (CID 172907884) is [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?
The canonical SMILES for [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate is CC(=O)OCC1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@@H]6[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]8[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]8COC(C)=O)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O.
What is the InChIKey of [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?
The InChIKey is NOPKOJDDVCBPTP-QZKNZMBFSA-N. The full InChI is InChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/t50-,51-,52-,53-,54-,55-,56?,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-/m1/s1.
What are the key properties of [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate has a molecular weight of 2017.76 g/mol, XLogP of -3.24, 28 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate is sourced from PubChem (CID 172907884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).