50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid

C54H54N6O21S3 — CID 11788153

IUPAC50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid
SMILESCOc1c2cc([N+](=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc3c1OCCN1CN4CCOc5c(cc(S(=O)(=O)O)cc5Cc5cc([N+](=O)[O-])cc(c5OC)Cc5cc(S(=O)(=O)O)cc(c5OCCN(C4)C1)Cc1cc([N+](=O)[O-])cc(c1OC)C3)C2
InChIInChI=1S/C54H54N6O21S3/c1-76-49-31-10-37-22-46(82(67,68)69)24-39-12-33-18-44(59(63)64)20-35(50(33)77-2)14-41-26-48(84(73,74)75)27-42-15-36-21-45(60(65)66)19-34(51(36)78-3)13-40-25-47(83(70,71)72)23-38(11-32(49)17-43(16-31)58(61)62)53(40)80-8-5-56-28-55(4-7-79-52(37)39)29-57(30-56)6-9-81-54(41)42/h16-27H,4-15,28-30H2,1-3H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)
InChIKeyVWBYBSQCIDFFPD-UHFFFAOYSA-N
MW1219.25 g/mol
LogP5.99
Rot. Bonds9

About 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid

50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid (PubChem CID 11788153) has the molecular formula C54H54N6O21S3 and a molecular weight of 1219.25 g/mol. Its IUPAC name is 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid.

Molecular Properties

Compound Name50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid
PubChem CID11788153
Molecular FormulaC54H54N6O21S3
Molecular Weight1219.25 g/mol
Exact Mass1218.25
IUPAC Name50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid
SMILESCOc1c2cc([N+](=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc3c1OCCN1CN4CCOc5c(cc(S(=O)(=O)O)cc5Cc5cc([N+](=O)[O-])cc(c5OC)Cc5cc(S(=O)(=O)O)cc(c5OCCN(C4)C1)Cc1cc([N+](=O)[O-])cc(c1OC)C3)C2
InChIInChI=1S/C54H54N6O21S3/c1-76-49-31-10-37-22-46(82(67,68)69)24-39-12-33-18-44(59(63)64)20-35(50(33)77-2)14-41-26-48(84(73,74)75)27-42-15-36-21-45(60(65)66)19-34(51(36)78-3)13-40-25-47(83(70,71)72)23-38(11-32(49)17-43(16-31)58(61)62)53(40)80-8-5-56-28-55(4-7-79-52(37)39)29-57(30-56)6-9-81-54(41)42/h16-27H,4-15,28-30H2,1-3H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)
InChIKeyVWBYBSQCIDFFPD-UHFFFAOYSA-N
XLogP5.99
TPSA357.63 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.25
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid with MolForge

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Related Compounds

25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10865524
13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
CID 12022434
13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
CID 101145683
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
CID 100928620
25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11-disulfonic acid
CID 164842608
2-[[5,11,17,29-tetratert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-23,35-dinitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
CID 101449467
3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
CID 174636628
1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
CID 101462703
CID 131880892
CID 131880892
26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 11375915

Frequently Asked Questions

What is the IUPAC name of 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid?
The IUPAC name of 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid (CID 11788153) is 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid.
What is the SMILES notation for 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid?
The canonical SMILES for 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid is COc1c2cc([N+](=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc3c1OCCN1CN4CCOc5c(cc(S(=O)(=O)O)cc5Cc5cc([N+](=O)[O-])cc(c5OC)Cc5cc(S(=O)(=O)O)cc(c5OCCN(C4)C1)Cc1cc([N+](=O)[O-])cc(c1OC)C3)C2.
What is the InChIKey of 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid?
The InChIKey is VWBYBSQCIDFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N6O21S3/c1-76-49-31-10-37-22-46(82(67,68)69)24-39-12-33-18-44(59(63)64)20-35(50(33)77-2)14-41-26-48(84(73,74)75)27-42-15-36-21-45(60(65)66)19-34(51(36)78-3)13-40-25-47(83(70,71)72)23-38(11-32(49)17-43(16-31)58(61)62)53(40)80-8-5-56-28-55(4-7-79-52(37)39)29-57(30-56)6-9-81-54(41)42/h16-27H,4-15,28-30H2,1-3H3,(H,67,68,69)(H,70,71,72)(H,73,74,75).
What are the key properties of 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid?
50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid has a molecular weight of 1219.25 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 50,56,57-trimethoxy-9,21,46-trinitro-31,41,54-trioxa-34,36,38-triazadecacyclo[27.13.7.413,36.17,11.119,23.134,38.144,48.05,42.025,30.017,55]heptapentaconta-1,3,5(42),7,9,11(57),13,15,17(55),19(56),20,22,25(30),26,28,44,46,48(50)-octadecaene-3,15,27-trisulfonic acid is sourced from PubChem (CID 11788153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).