3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid

C53H57N3O7 — CID 162840784

IUPAC3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(O)C2=CCC3=C2C2C4(O)C(=CC5(O)C6=C7C(=O)CC(C)(C28C=CC(N=C(N)N)C1C8C)C64CCC#CCC1(C)C(=O)CCC7(C)C1C5C=Cc1ccccc1)C3)C(=O)O
InChIInChI=1S/C53H57N3O7/c1-28(44(59)60)25-50(61)33-17-15-31-24-32-26-51(62)34(16-14-30-12-8-6-9-13-30)41-46(3)20-10-7-11-21-52-43(51)40(47(41,4)22-19-37(46)58)36(57)27-48(52,5)49(42(38(31)33)53(32,52)63)23-18-35(56-45(54)55)39(50)29(49)2/h6,8-9,12-14,16-18,23,25-26,29,34-35,39,41-42,61-63H,11,15,19-22,24,27H2,1-5H3,(H,59,60)(H4,54,55,56)
InChIKeyHVBUDLVGJMNWSO-UHFFFAOYSA-N
MW848.05 g/mol
LogP6.06
Rot. Bonds5

About 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid

3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid (PubChem CID 162840784) has the molecular formula C53H57N3O7 and a molecular weight of 848.05 g/mol. Its IUPAC name is 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid
PubChem CID162840784
Molecular FormulaC53H57N3O7
Molecular Weight848.05 g/mol
Exact Mass847.42
IUPAC Name3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(O)C2=CCC3=C2C2C4(O)C(=CC5(O)C6=C7C(=O)CC(C)(C28C=CC(N=C(N)N)C1C8C)C64CCC#CCC1(C)C(=O)CCC7(C)C1C5C=Cc1ccccc1)C3)C(=O)O
InChIInChI=1S/C53H57N3O7/c1-28(44(59)60)25-50(61)33-17-15-31-24-32-26-51(62)34(16-14-30-12-8-6-9-13-30)41-46(3)20-10-7-11-21-52-43(51)40(47(41,4)22-19-37(46)58)36(57)27-48(52,5)49(42(38(31)33)53(32,52)63)23-18-35(56-45(54)55)39(50)29(49)2/h6,8-9,12-14,16-18,23,25-26,29,34-35,39,41-42,61-63H,11,15,19-22,24,27H2,1-5H3,(H,59,60)(H4,54,55,56)
InChIKeyHVBUDLVGJMNWSO-UHFFFAOYSA-N
XLogP6.06
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid
CID 162855138
3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid
CID 162985534
(E,4R)-4-[(1S,1'R,2S,5S,6R,7'S,11'S,12'S,13'S,14'R,19'R,22'S)-2-(diaminomethylideneamino)-14',22'-dihydroxy-6,7',11',19'-tetramethyl-8',17'-dioxo-13'-[(E)-2-phenylethenyl]spiro[cyclohex-3-ene-5,20'-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-yne]-1-yl]-4-hydroxy-2-methylbut-2-enoic acid
CID 162832746
(3'R,4aS,4bS,5R,6S,8aS,9'S,13'S,14'S,15'R,16'R,19'R,22'R)-8a-(diaminomethylideneamino)-4a,16',19'-trihydroxy-5,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,4b,5,9,10-hexahydro-2H-phenanthrene-6,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-1-carboxylic acid
CID 163097821
(Z)-3-[(1R,2R,3S,4S,5S,6R,7R,15S,16S,17S,22S,26R)-5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-[(E)-2-phenylethenyl]-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-3-hydroxy-2-methylprop-2-enoic acid
CID 162839265
(2E)-2-[(1S,3'R,4aS,7S,8R,8aS,9'S,13'S,14'S,15'R,16'R,19'R,22'R)-4a-(diaminomethylideneamino)-1,16',19'-trihydroxy-8,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]-4-(methylamino)butanoic acid
CID 162976956
(2E,4S)-2-[(1S,3'R,4aS,7S,8R,8aS,9'S,13'S,14'S,15'S,16'R,19'R,22'R)-4a-(diaminomethylideneamino)-1,16',19'-trihydroxy-8,9',13',22'-tetramethyl-10',24'-dioxo-15'-[(E)-2-phenylethenyl]spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]-4-hydroxypentanoic acid
CID 162842869
4-[2-(diaminomethylideneamino)-9',12'-dihydroxy-2',6,6',6',15',19'-hexamethyl-5',17'-dioxo-8'-(2-phenylethenyl)spiro[cyclohex-3-ene-5,14'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadec-1(18)-ene]-1-yl]-4-hydroxy-2-methylbut-2-enoic acid
CID 162840490
(4R)-4-[(1R,2R,2'S,5R,6S,7'R,8'S,9'S,12'S,15'S,19'R)-15'-cyclopentyl-2-(diaminomethylideneamino)-9',12'-dihydroxy-2',6,6',6',19'-pentamethyl-5',17'-dioxo-8'-(2-phenylethenyl)spiro[cyclohex-3-ene-5,14'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-diene]-1-yl]-4-hydroxy-2-methylbut-2-enoic acid
CID 163052819
2-[(1S,5S,10R,11R,12S,16R,19S,21S,24S,25S,26R,27R,31S,37R)-16-(diaminomethylideneamino)-12,21,24-trihydroxy-27,31,37-trimethyl-4,30-dioxo-25-(2-phenylethenyl)-13-nonacyclo[17.17.1.01,21.02,24.03,27.05,37.010,19.011,16.026,31]heptatriaconta-2,17,22-trien-33-ynylidene]propanoic acid
CID 162967486
2-[4a-(diaminomethylideneamino)-1,12',15'-trihydroxy-5',8-dimethyl-4',18'-dioxo-27'-(2-phenylethenyl)spiro[3,4,8,8a-tetrahydro-1H-naphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]propanoic acid
CID 163000862
(E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
CID 163095451

Frequently Asked Questions

What is the IUPAC name of 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid (CID 162840784) is 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid is CC(=CC1(O)C2=CCC3=C2C2C4(O)C(=CC5(O)C6=C7C(=O)CC(C)(C28C=CC(N=C(N)N)C1C8C)C64CCC#CCC1(C)C(=O)CCC7(C)C1C5C=Cc1ccccc1)C3)C(=O)O.
What is the InChIKey of 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid?
The InChIKey is HVBUDLVGJMNWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N3O7/c1-28(44(59)60)25-50(61)33-17-15-31-24-32-26-51(62)34(16-14-30-12-8-6-9-13-30)41-46(3)20-10-7-11-21-52-43(51)40(47(41,4)22-19-37(46)58)36(57)27-48(52,5)49(42(38(31)33)53(32,52)63)23-18-35(56-45(54)55)39(50)29(49)2/h6,8-9,12-14,16-18,23,25-26,29,34-35,39,41-42,61-63H,11,15,19-22,24,27H2,1-5H3,(H,59,60)(H4,54,55,56).
What are the key properties of 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid?
3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid has a molecular weight of 848.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[32-(diaminomethylideneamino)-20,23,30-trihydroxy-2,13,17,35-tetramethyl-4,14-dioxo-19-(2-phenylethenyl)-30-decacyclo[29.3.1.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29]hexatriaconta-5,21,25,28,33-pentaen-10-ynyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 162840784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).