[(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

C81H108N6O51 — CID 88892401

IUPAC[(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
SMILESCC(=O)OCC1C[C@@H]2O[C@@H]3C(COC(C)=O)O[C@H](O[C@@H]4C(CN=[N+]=[N-])O[C@H](O[C@@H]5C(COC(C)=O)O[C@@H](O[C@@H]6C(COC(C)=O)O[C@@H](O[C@@H]7C(CN=[N+]=[N-])O[C@@H](O[C@@H]8C(COC(C)=O)O[C@H](O[C@H]1[C@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@H]8OC(C)=O)C(OC(C)=O)[C@H]7OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)C(OC(C)=O)[C@H]4OC(C)=O)C(OC(C)=O)[C@H]3OC(C)=O
InChIInChI=1S/C81H108N6O51/c1-28(88)107-23-47-20-48-56(112-33(6)93)63(113-34(7)94)55(47)133-78-73(123-44(17)104)67(117-38(11)98)60(52(130-78)25-109-30(3)90)136-76-71(121-42(15)102)65(115-36(9)96)58(50(128-76)22-85-87-83)135-80-74(124-45(18)105)69(119-40(13)100)62(54(131-80)27-111-32(5)92)138-81-75(125-46(19)106)68(118-39(12)99)61(53(132-81)26-110-31(4)91)137-77-70(120-41(14)101)64(114-35(8)95)57(49(127-77)21-84-86-82)134-79-72(122-43(16)103)66(116-37(10)97)59(126-48)51(129-79)24-108-29(2)89/h47-81H,20-27H2,1-19H3/t47?,48-,49?,50?,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-/m0/s1
InChIKeySOHLJHHRYVILOY-WYJBJDKVSA-N
MW1981.75 g/mol
LogP-1.09
Rot. Bonds28

About [(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

[(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 (PubChem CID 88892401) has the molecular formula C81H108N6O51 and a molecular weight of 1981.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88892401
Molecular FormulaC81H108N6O51
Molecular Weight1981.75 g/mol
Exact Mass1980.60
IUPAC Name[(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
SMILESCC(=O)OCC1C[C@@H]2O[C@@H]3C(COC(C)=O)O[C@H](O[C@@H]4C(CN=[N+]=[N-])O[C@H](O[C@@H]5C(COC(C)=O)O[C@@H](O[C@@H]6C(COC(C)=O)O[C@@H](O[C@@H]7C(CN=[N+]=[N-])O[C@@H](O[C@@H]8C(COC(C)=O)O[C@H](O[C@H]1[C@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@H]8OC(C)=O)C(OC(C)=O)[C@H]7OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)C(OC(C)=O)[C@H]4OC(C)=O)C(OC(C)=O)[C@H]3OC(C)=O
InChIInChI=1S/C81H108N6O51/c1-28(88)107-23-47-20-48-56(112-33(6)93)63(113-34(7)94)55(47)133-78-73(123-44(17)104)67(117-38(11)98)60(52(130-78)25-109-30(3)90)136-76-71(121-42(15)102)65(115-36(9)96)58(50(128-76)22-85-87-83)135-80-74(124-45(18)105)69(119-40(13)100)62(54(131-80)27-111-32(5)92)138-81-75(125-46(19)106)68(118-39(12)99)61(53(132-81)26-110-31(4)91)137-77-70(120-41(14)101)64(114-35(8)95)57(49(127-77)21-84-86-82)134-79-72(122-43(16)103)66(116-37(10)97)59(126-48)51(129-79)24-108-29(2)89/h47-81H,20-27H2,1-19H3/t47?,48-,49?,50?,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-/m0/s1
InChIKeySOHLJHHRYVILOY-WYJBJDKVSA-N
XLogP-1.09
TPSA717.21 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001981.75
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(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,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1C[C@@H]2O[C@@H]3C(COC(C)=O)O[C@H](O[C@@H]4C(CN=[N+]=[N-])O[C@H](O[C@@H]5C(COC(C)=O)O[C@@H](O[C@@H]6C(COC(C)=O)O[C@@H](O[C@@H]7C(CN=[N+]=[N-])O[C@@H](O[C@@H]8C(COC(C)=O)O[C@H](O[C@H]1[C@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@H]8OC(C)=O)C(OC(C)=O)[C@H]7OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)C(OC(C)=O)[C@H]4OC(C)=O)C(OC(C)=O)[C@H]3OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is SOHLJHHRYVILOY-WYJBJDKVSA-N. The full InChI is InChI=1S/C81H108N6O51/c1-28(88)107-23-47-20-48-56(112-33(6)93)63(113-34(7)94)55(47)133-78-73(123-44(17)104)67(117-38(11)98)60(52(130-78)25-109-30(3)90)136-76-71(121-42(15)102)65(115-36(9)96)58(50(128-76)22-85-87-83)135-80-74(124-45(18)105)69(119-40(13)100)62(54(131-80)27-111-32(5)92)138-81-75(125-46(19)106)68(118-39(12)99)61(53(132-81)26-110-31(4)91)137-77-70(120-41(14)101)64(114-35(8)95)57(49(127-77)21-84-86-82)134-79-72(122-43(16)103)66(116-37(10)97)59(126-48)51(129-79)24-108-29(2)89/h47-81H,20-27H2,1-19H3/t47?,48-,49?,50?,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-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1981.75 g/mol, XLogP of -1.09, 28 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88892401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).