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

C65H80N4O22S5 — CID 123624022

IUPAC27-[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
SMILESCC1(C)C2=C(CCCCCC(=O)NC(C(=O)CCCCCCC(=O)On3c(O)ccc3O)CCCCNC(=O)CCCCCC3(C)C(=CC=CC=C2)N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c23)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C65H80N4O22S5/c1-64(2)50-21-10-7-12-24-56-65(3,63-49-39-43(94(82,83)84)41-55(96(88,89)90)46(49)30-31-52(63)68(56)36-19-37-92(76,77)78)34-17-8-14-25-57(71)66-35-18-16-22-51(53(70)23-11-4-5-15-27-61(75)91-69-59(73)32-33-60(69)74)67-58(72)26-13-6-9-20-44(50)47-29-28-45-48(62(47)64)38-42(93(79,80)81)40-54(45)95(85,86)87/h7,10,12,21,24,28-33,38-41,51,73-74H,4-6,8-9,11,13-20,22-23,25-27,34-37H2,1-3H3,(H,66,71)(H,67,72)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyFRMMBJKXOLONCE-UHFFFAOYSA-N
MW1429.70 g/mol
LogP9.54
Rot. Bonds17

About 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

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 (PubChem CID 123624022) has the molecular formula C65H80N4O22S5 and a molecular weight of 1429.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-[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
PubChem CID123624022
Molecular FormulaC65H80N4O22S5
Molecular Weight1429.70 g/mol
Exact Mass1428.39
IUPAC Name27-[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
SMILESCC1(C)C2=C(CCCCCC(=O)NC(C(=O)CCCCCCC(=O)On3c(O)ccc3O)CCCCNC(=O)CCCCCC3(C)C(=CC=CC=C2)N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c23)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C65H80N4O22S5/c1-64(2)50-21-10-7-12-24-56-65(3,63-49-39-43(94(82,83)84)41-55(96(88,89)90)46(49)30-31-52(63)68(56)36-19-37-92(76,77)78)34-17-8-14-25-57(71)66-35-18-16-22-51(53(70)23-11-4-5-15-27-61(75)91-69-59(73)32-33-60(69)74)67-58(72)26-13-6-9-20-44(50)47-29-28-45-48(62(47)64)38-42(93(79,80)81)40-54(45)95(85,86)87/h7,10,12,21,24,28-33,38-41,51,73-74H,4-6,8-9,11,13-20,22-23,25-27,34-37H2,1-3H3,(H,66,71)(H,67,72)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyFRMMBJKXOLONCE-UHFFFAOYSA-N
XLogP9.54
TPSA422.05 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.70
LogP ≤ 59.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-15,39-dimethyl-21,26-dioxo-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-12,36-disulfonic acid
CID 91235722
(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
15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-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-decaene-36-carboxylic acid
CID 72579165
(2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate
CID 58654827
(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 123347462
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
(4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-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-10-sulfonic acid
CID 173479476
3-[23-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]carbamoyl]-8,35-dimethyl-21,29-dioxo-11,38-disulfo-15,22,28,42-tetrazatetracyclo[33.7.0.09,14.036,41]dotetraconta-1,3,5,9(14),10,12,36(41),37,39-nonaen-42-yl]propane-1-sulfinate
CID 123873564
(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
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
3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid
CID 123259653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2=C(CCCCCC(=O)NC(C(=O)CCCCCCC(=O)On3c(O)ccc3O)CCCCNC(=O)CCCCCC3(C)C(=CC=CC=C2)N(CCCS(=O)(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c23)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 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?
The InChIKey is FRMMBJKXOLONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N4O22S5/c1-64(2)50-21-10-7-12-24-56-65(3,63-49-39-43(94(82,83)84)41-55(96(88,89)90)46(49)30-31-52(63)68(56)36-19-37-92(76,77)78)34-17-8-14-25-57(71)66-35-18-16-22-51(53(70)23-11-4-5-15-27-61(75)91-69-59(73)32-33-60(69)74)67-58(72)26-13-6-9-20-44(50)47-29-28-45-48(62(47)64)38-42(93(79,80)81)40-54(45)95(85,86)87/h7,10,12,21,24,28-33,38-41,51,73-74H,4-6,8-9,11,13-20,22-23,25-27,34-37H2,1-3H3,(H,66,71)(H,67,72)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90).
What are the key properties of 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?
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 has a molecular weight of 1429.70 g/mol, XLogP of 9.54, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123624022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).