2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid

C52H61N3O9 — CID 163093252

IUPAC2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC3(C)C64CCC#CCC3(C)C(=O)CCC7(C)C3C5C3=Cc4ccccc4CC3)C(CCO)C2(O)C1O
InChIInChI=1S/C52H61N3O9/c1-29(42(60)61)33-14-20-48(55-43(53)54)22-21-47(35(16-25-56)52(48,64)41(33)59)28-49(62)23-24-50(63)37(32-13-12-30-10-6-7-11-31(30)26-32)39-44(2)17-8-5-9-18-51(49)40(50)38(34(57)27-46(47,51)4)45(39,3)19-15-36(44)58/h6-7,10-11,21-24,26,35,37,39,41,56,59,62-64H,9,12-20,25,27-28H2,1-4H3,(H,60,61)(H4,53,54,55)
InChIKeyPSNSRYAYZKTNGJ-UHFFFAOYSA-N
MW872.07 g/mol
LogP4.38
Rot. Bonds5

About 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid

2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid (PubChem CID 163093252) has the molecular formula C52H61N3O9 and a molecular weight of 872.07 g/mol. Its IUPAC name is 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid.

Molecular Properties

Compound Name2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid
PubChem CID163093252
Molecular FormulaC52H61N3O9
Molecular Weight872.07 g/mol
Exact Mass871.44
IUPAC Name2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC3(C)C64CCC#CCC3(C)C(=O)CCC7(C)C3C5C3=Cc4ccccc4CC3)C(CCO)C2(O)C1O
InChIInChI=1S/C52H61N3O9/c1-29(42(60)61)33-14-20-48(55-43(53)54)22-21-47(35(16-25-56)52(48,64)41(33)59)28-49(62)23-24-50(63)37(32-13-12-30-10-6-7-11-31(30)26-32)39-44(2)17-8-5-9-18-51(49)40(50)38(34(57)27-46(47,51)4)45(39,3)19-15-36(44)58/h6-7,10-11,21-24,26,35,37,39,41,56,59,62-64H,9,12-20,25,27-28H2,1-4H3,(H,60,61)(H4,53,54,55)
InChIKeyPSNSRYAYZKTNGJ-UHFFFAOYSA-N
XLogP4.38
TPSA236.99 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.07
LogP ≤ 54.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic 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'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
(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
(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
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,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-[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
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
(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 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid?
The IUPAC name of 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid (CID 163093252) is 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid.
What is the SMILES notation for 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid?
The canonical SMILES for 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid is CC(C(=O)O)=C1CCC2(N=C(N)N)C=CC3(CC4(O)C=CC5(O)C6=C7C(=O)CC3(C)C64CCC#CCC3(C)C(=O)CCC7(C)C3C5C3=Cc4ccccc4CC3)C(CCO)C2(O)C1O.
What is the InChIKey of 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid?
The InChIKey is PSNSRYAYZKTNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N3O9/c1-29(42(60)61)33-14-20-48(55-43(53)54)22-21-47(35(16-25-56)52(48,64)41(33)59)28-49(62)23-24-50(63)37(32-13-12-30-10-6-7-11-31(30)26-32)39-44(2)17-8-5-9-18-51(49)40(50)38(34(57)27-46(47,51)4)45(39,3)19-15-36(44)58/h6-7,10-11,21-24,26,35,37,39,41,56,59,62-64H,9,12-20,25,27-28H2,1-4H3,(H,60,61)(H4,53,54,55).
What are the key properties of 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid?
2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid has a molecular weight of 872.07 g/mol, XLogP of 4.38, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-(diaminomethylideneamino)-15'-(3,4-dihydronaphthalen-2-yl)-1,8a,16',19'-tetrahydroxy-8-(2-hydroxyethyl)-9',13',22'-trimethyl-10',24'-dioxospiro[1,3,4,8-tetrahydronaphthalene-7,21'-hexacyclo[11.11.0.02,16.03,19.03,22.09,14]tetracosa-1,17-dien-6-yne]-2-ylidene]propanoic acid is sourced from PubChem (CID 163093252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).