6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid

C64H83N6O12S2+ — CID 174063092

IUPAC6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid
SMILESCCC1(C)C2=[N+](CCCCCC(=O)NCC(=O)NCCCCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCN3C(=CC=CC=CC=C2)C(C)(CC)c2c3ccc3c(S(=O)(=O)O)cccc23)c2ccc3c(C)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C64H82N6O12S2/c1-6-63(4)54-28-14-9-8-10-15-29-55-64(5,7-2)61-49-42-45(83(77,78)79)41-44(3)46(49)33-35-52(61)70(55)40-22-12-16-30-56(71)67-43-58(73)65-37-21-19-26-50(62(76)66-38-20-11-18-32-59(74)75)68-57(72)31-17-13-23-39-69(54)51-36-34-47-48(60(51)63)25-24-27-53(47)84(80,81)82/h8-10,14-15,24-25,27-29,33-36,41-42,50H,6-7,11-13,16-23,26,30-32,37-40,43H2,1-5H3,(H6-,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
InChIKeyUVMMDHJZRMFANV-UHFFFAOYSA-O
MW1192.53 g/mol
LogP10.08
Rot. Bonds11

About 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid

6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid (PubChem CID 174063092) has the molecular formula C64H83N6O12S2+ and a molecular weight of 1192.53 g/mol. Its IUPAC name is 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid
PubChem CID174063092
Molecular FormulaC64H83N6O12S2+
Molecular Weight1192.53 g/mol
Exact Mass1191.55
IUPAC Name6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid
SMILESCCC1(C)C2=[N+](CCCCCC(=O)NCC(=O)NCCCCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCN3C(=CC=CC=CC=C2)C(C)(CC)c2c3ccc3c(S(=O)(=O)O)cccc23)c2ccc3c(C)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C64H82N6O12S2/c1-6-63(4)54-28-14-9-8-10-15-29-55-64(5,7-2)61-49-42-45(83(77,78)79)41-44(3)46(49)33-35-52(61)70(55)40-22-12-16-30-56(71)67-43-58(73)65-37-21-19-26-50(62(76)66-38-20-11-18-32-59(74)75)68-57(72)31-17-13-23-39-69(54)51-36-34-47-48(60(51)63)25-24-27-53(47)84(80,81)82/h8-10,14-15,24-25,27-29,33-36,41-42,50H,6-7,11-13,16-23,26,30-32,37-40,43H2,1-5H3,(H6-,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
InChIKeyUVMMDHJZRMFANV-UHFFFAOYSA-O
XLogP10.08
TPSA268.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.53
LogP ≤ 510.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49,51-trisulfo-21,28,31,37,44-pentazaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,11(20),12(17),13,15,18,45(54),46,48(53),49,51-tetradecaene-36-carboxylic acid
CID 174063102
(1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate
CID 59180932
6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid
CID 173381920
6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid
CID 173485027
(4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid
CID 173479474
10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid
CID 102448413
6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid
CID 173479475
6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaen-39-yl]hexanoic acid
CID 59855483
39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate
CID 72579211
27-[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoyl]-8,8,39-trimethyl-25,33-dioxo-50-(3-sulfopropyl)-26,32,50-triazaheptacyclo[37.11.0.07,19.09,18.010,15.040,49.041,46]pentaconta-1,3,5,7(19),9(18),10(15),11,13,16,40(49),41(46),42,44,47-tetradecaene-12,14,43,45-tetrasulfonic acid
CID 123624022
(31E,33E)-3-bromo-11-[2-[2-[2-(4-carboxybutoxy)ethoxy]ethoxy]ethoxycarbamoyl]-23,28,28,38,38-pentamethyl-9,17-dioxo-10,16,21,36-tetraza-5-azoniapentacyclo[33.2.1.05,37.021,29.022,27]octatriaconta-1(37),2,4,22(27),23,25,29,31,33,35-decaene-25-sulfonate
CID 174084680
(2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate
CID 59855438

Frequently Asked Questions

What is the IUPAC name of 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid (CID 174063092) is 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid is CCC1(C)C2=[N+](CCCCCC(=O)NCC(=O)NCCCCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCN3C(=CC=CC=CC=C2)C(C)(CC)c2c3ccc3c(S(=O)(=O)O)cccc23)c2ccc3c(C)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid?
The InChIKey is UVMMDHJZRMFANV-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H82N6O12S2/c1-6-63(4)54-28-14-9-8-10-15-29-55-64(5,7-2)61-49-42-45(83(77,78)79)41-44(3)46(49)33-35-52(61)70(55)40-22-12-16-30-56(71)67-43-58(73)65-37-21-19-26-50(62(76)66-38-20-11-18-32-59(74)75)68-57(72)31-17-13-23-39-69(54)51-36-34-47-48(60(51)63)25-24-27-53(47)84(80,81)82/h8-10,14-15,24-25,27-29,33-36,41-42,50H,6-7,11-13,16-23,26,30-32,37-40,43H2,1-5H3,(H6-,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82)/p+1.
What are the key properties of 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid?
6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid has a molecular weight of 1192.53 g/mol, XLogP of 10.08, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10,55-diethyl-10,16,55-trimethyl-27,30,38-trioxo-14,49-disulfo-28,31,37,44-tetraza-21-azoniaheptacyclo[42.11.0.09,21.011,20.012,17.045,54.048,53]pentapentaconta-1,3,5,7,9(21),11(20),12(17),13,15,18,45(54),46,48(53),49,51-pentadecaene-36-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 174063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).