(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

C51H61N3O8 — CID 162842869

IUPAC(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
SMILESC[C@H](O)C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@@]3(C[C@@]4(O)C=C[C@]5(O)C6=C7C(=O)C[C@@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@@]7(C)[C@@H]3[C@@H]5/C=C/c3ccccc3)[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C51H61N3O8/c1-29(55)26-33(42(59)60)32-16-21-48(54-43(52)53)23-22-47(30(2)37(48)39(32)58)28-49(61)24-25-50(62)34(15-14-31-12-8-6-9-13-31)40-44(3)18-10-7-11-19-51(49)41(50)38(35(56)27-46(47,51)5)45(40,4)20-17-36(44)57/h6,8-9,12-15,22-25,29-30,34,37,39-40,55,58,61-62H,11,16-21,26-28H2,1-5H3,(H,59,60)(H4,52,53,54)/b15-14+,33-32+/t29-,30+,34-,37+,39+,40+,44+,45+,46+,47+,48-,49-,50+,51-/m0/s1
InChIKeyIUQVOBGEWZQTMT-NOADMKONSA-N
MW844.06 g/mol
LogP5.33
Rot. Bonds6

About (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

(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 (PubChem CID 162842869) has the molecular formula C51H61N3O8 and a molecular weight of 844.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162842869
Molecular FormulaC51H61N3O8
Molecular Weight844.06 g/mol
Exact Mass843.45
IUPAC Name(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
SMILESC[C@H](O)C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@@]3(C[C@@]4(O)C=C[C@]5(O)C6=C7C(=O)C[C@@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@@]7(C)[C@@H]3[C@@H]5/C=C/c3ccccc3)[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C51H61N3O8/c1-29(55)26-33(42(59)60)32-16-21-48(54-43(52)53)23-22-47(30(2)37(48)39(32)58)28-49(61)24-25-50(62)34(15-14-31-12-8-6-9-13-31)40-44(3)18-10-7-11-19-51(49)41(50)38(35(56)27-46(47,51)5)45(40,4)20-17-36(44)57/h6,8-9,12-15,22-25,29-30,34,37,39-40,55,58,61-62H,11,16-21,26-28H2,1-5H3,(H,59,60)(H4,52,53,54)/b15-14+,33-32+/t29-,30+,34-,37+,39+,40+,44+,45+,46+,47+,48-,49-,50+,51-/m0/s1
InChIKeyIUQVOBGEWZQTMT-NOADMKONSA-N
XLogP5.33
TPSA216.76 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 55.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 (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 with MolForge

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Related Compounds

(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-[(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
(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
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)-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
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
(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
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
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@@]3(C[C@@]4(O)C=C[C@]5(O)C6=C7C(=O)C[C@@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@@]7(C)[C@@H]3[C@@H]5/C=C/c3ccccc3)[C@H](C)[C@@H]2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is IUQVOBGEWZQTMT-NOADMKONSA-N. The full InChI is InChI=1S/C51H61N3O8/c1-29(55)26-33(42(59)60)32-16-21-48(54-43(52)53)23-22-47(30(2)37(48)39(32)58)28-49(61)24-25-50(62)34(15-14-31-12-8-6-9-13-31)40-44(3)18-10-7-11-19-51(49)41(50)38(35(56)27-46(47,51)5)45(40,4)20-17-36(44)57/h6,8-9,12-15,22-25,29-30,34,37,39-40,55,58,61-62H,11,16-21,26-28H2,1-5H3,(H,59,60)(H4,52,53,54)/b15-14+,33-32+/t29-,30+,34-,37+,39+,40+,44+,45+,46+,47+,48-,49-,50+,51-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 844.06 g/mol, XLogP of 5.33, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).