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

C52H61N3O7 — CID 162967486

IUPAC2-[(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
SMILESCC(C(=O)O)=C1CC[C@@]2(N=C(N)N)C=C[C@@]34C[C@]5(O)C=C[C@@]6(O)C7=C8C(=O)[C@@H](CCCC[C@@H]3[C@H]2[C@@H]1O)[C@@]4(C)[C@@]75CCC#CC[C@]1(C)C(=O)CC[C@]8(C)[C@H]1[C@@H]6C=Cc1ccccc1
InChIInChI=1S/C52H61N3O7/c1-30(43(59)60)32-19-24-49(55-44(53)54)26-25-48-29-50(61)27-28-51(62)35(18-17-31-13-7-5-8-14-31)41-45(2)21-11-6-12-22-52(50)42(51)38(46(41,3)23-20-36(45)56)40(58)34(47(48,52)4)16-10-9-15-33(48)37(49)39(32)57/h5,7-8,13-14,17-18,25-28,33-35,37,39,41,57,61-62H,9-10,12,15-16,19-24,29H2,1-4H3,(H,59,60)(H4,53,54,55)/t33-,34-,35+,37+,39-,41+,45-,46+,47-,48-,49-,50-,51+,52-/m1/s1
InChIKeyCBTJQTXDPUFEIL-AHWWHYDZSA-N
MW840.07 g/mol
LogP6.36
Rot. Bonds4

About 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

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 (PubChem CID 162967486) has the molecular formula C52H61N3O7 and a molecular weight of 840.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162967486
Molecular FormulaC52H61N3O7
Molecular Weight840.07 g/mol
Exact Mass839.45
IUPAC Name2-[(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
SMILESCC(C(=O)O)=C1CC[C@@]2(N=C(N)N)C=C[C@@]34C[C@]5(O)C=C[C@@]6(O)C7=C8C(=O)[C@@H](CCCC[C@@H]3[C@H]2[C@@H]1O)[C@@]4(C)[C@@]75CCC#CC[C@]1(C)C(=O)CC[C@]8(C)[C@H]1[C@@H]6C=Cc1ccccc1
InChIInChI=1S/C52H61N3O7/c1-30(43(59)60)32-19-24-49(55-44(53)54)26-25-48-29-50(61)27-28-51(62)35(18-17-31-13-7-5-8-14-31)41-45(2)21-11-6-12-22-52(50)42(51)38(46(41,3)23-20-36(45)56)40(58)34(47(48,52)4)16-10-9-15-33(48)37(49)39(32)57/h5,7-8,13-14,17-18,25-28,33-35,37,39,41,57,61-62H,9-10,12,15-16,19-24,29H2,1-4H3,(H,59,60)(H4,53,54,55)/t33-,34-,35+,37+,39-,41+,45-,46+,47-,48-,49-,50-,51+,52-/m1/s1
InChIKeyCBTJQTXDPUFEIL-AHWWHYDZSA-N
XLogP6.36
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.07
LogP ≤ 56.36
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 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 with MolForge

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Related Compounds

(2E,4S)-2-[(1R,5S,10R,11R,12S,16S,19S,21R,24R,25S,26S,27S,31S,37R)-16-(diaminomethylideneamino)-12,21,24-trihydroxy-27,31,37-trimethyl-4,30-dioxo-25-[(E)-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]-4-hydroxypentanoic acid
CID 163050824
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
(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
(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
(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
(2E)-2-[(1S,3'R,4aS,7S,8R,8aS,9'S,13'S,14'S,15'S,16'R,19'R,22'R)-4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,16',19'-trihydroxy-8,9',13',22'-tetramethyl-10',24'-dioxospiro[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 162836400
(2E,4S)-2-[(1R,1'S,4aS,5'S,7S,8S,8aR,11'R,12'R,15'R,20'R,26'S,27'S)-4a-(diaminomethylideneamino)-27'-(3,4-dihydronaphthalen-2-yl)-1,8a,12',15'-tetrahydroxy-5',8-dimethyl-4',18'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,28'-heptacyclo[13.10.2.212,20.01,17.05,26.011,16.011,20]nonacosa-13,16-dien-7-yne]-2-ylidene]-4-hydroxypentanoic acid
CID 162828993
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
5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid
CID 163127238
(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
(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
6-[13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-(2-phenylethenyl)-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
CID 162834899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)=C1CC[C@@]2(N=C(N)N)C=C[C@@]34C[C@]5(O)C=C[C@@]6(O)C7=C8C(=O)[C@@H](CCCC[C@@H]3[C@H]2[C@@H]1O)[C@@]4(C)[C@@]75CCC#CC[C@]1(C)C(=O)CC[C@]8(C)[C@H]1[C@@H]6C=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CBTJQTXDPUFEIL-AHWWHYDZSA-N. The full InChI is InChI=1S/C52H61N3O7/c1-30(43(59)60)32-19-24-49(55-44(53)54)26-25-48-29-50(61)27-28-51(62)35(18-17-31-13-7-5-8-14-31)41-45(2)21-11-6-12-22-52(50)42(51)38(46(41,3)23-20-36(45)56)40(58)34(47(48,52)4)16-10-9-15-33(48)37(49)39(32)57/h5,7-8,13-14,17-18,25-28,33-35,37,39,41,57,61-62H,9-10,12,15-16,19-24,29H2,1-4H3,(H,59,60)(H4,53,54,55)/t33-,34-,35+,37+,39-,41+,45-,46+,47-,48-,49-,50-,51+,52-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 840.07 g/mol, XLogP of 6.36, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162967486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).