(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

C53H64N4O7 — CID 162836400

IUPAC(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
SMILESCNCC/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]5C3=Cc4ccccc4CC3)[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C53H64N4O7/c1-30-38-41(60)34(35(44(61)62)17-26-56-5)15-21-50(38,57-45(54)55)23-22-49(30)29-51(63)24-25-52(64)39(33-14-13-31-11-7-8-12-32(31)27-33)42-46(2)18-9-6-10-19-53(51)43(52)40(36(58)28-48(49,53)4)47(42,3)20-16-37(46)59/h7-8,11-12,22-25,27,30,38-39,41-42,56,60,63-64H,10,13-21,26,28-29H2,1-5H3,(H,61,62)(H4,54,55,57)/b35-34+/t30-,38-,39-,41-,42-,46-,47-,48-,49-,50+,51+,52-,53+/m1/s1
InChIKeyVQNZEULQOIXSSC-MEKBTKLWSA-N
MW869.12 g/mol
LogP5.49
Rot. Bonds6

About (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

(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 (PubChem CID 162836400) has the molecular formula C53H64N4O7 and a molecular weight of 869.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162836400
Molecular FormulaC53H64N4O7
Molecular Weight869.12 g/mol
Exact Mass868.48
IUPAC Name(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
SMILESCNCC/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]5C3=Cc4ccccc4CC3)[C@H](C)[C@@H]2[C@@H]1O
InChIInChI=1S/C53H64N4O7/c1-30-38-41(60)34(35(44(61)62)17-26-56-5)15-21-50(38,57-45(54)55)23-22-49(30)29-51(63)24-25-52(64)39(33-14-13-31-11-7-8-12-32(31)27-33)42-46(2)18-9-6-10-19-53(51)43(52)40(36(58)28-48(49,53)4)47(42,3)20-16-37(46)59/h7-8,11-12,22-25,27,30,38-39,41-42,56,60,63-64H,10,13-21,26,28-29H2,1-5H3,(H,61,62)(H4,54,55,57)/b35-34+/t30-,38-,39-,41-,42-,46-,47-,48-,49-,50+,51+,52-,53+/m1/s1
InChIKeyVQNZEULQOIXSSC-MEKBTKLWSA-N
XLogP5.49
TPSA208.56 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 55.49
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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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,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-[(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-[(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
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC/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]5C3=Cc4ccccc4CC3)[C@H](C)[C@@H]2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is VQNZEULQOIXSSC-MEKBTKLWSA-N. The full InChI is InChI=1S/C53H64N4O7/c1-30-38-41(60)34(35(44(61)62)17-26-56-5)15-21-50(38,57-45(54)55)23-22-49(30)29-51(63)24-25-52(64)39(33-14-13-31-11-7-8-12-32(31)27-33)42-46(2)18-9-6-10-19-53(51)43(52)40(36(58)28-48(49,53)4)47(42,3)20-16-37(46)59/h7-8,11-12,22-25,27,30,38-39,41-42,56,60,63-64H,10,13-21,26,28-29H2,1-5H3,(H,61,62)(H4,54,55,57)/b35-34+/t30-,38-,39-,41-,42-,46-,47-,48-,49-,50+,51+,52-,53+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 869.12 g/mol, XLogP of 5.49, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162836400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).