(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

C45H55N3O7 — CID 162832746

IUPAC(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
SMILESC/C(=C\[C@@H](O)[C@@H]1[C@@H](N=C(N)N)C=C[C@@]2(C[C@H](O)[C@@]34CCC#CC[C@]5(C)C(=O)CC[C@]6(C)C(=C3[C@H](O)[C@@H](/C=C/c3ccccc3)[C@H]56)C(=O)C[C@]24C)[C@@H]1C)C(=O)O
InChIInChI=1S/C45H55N3O7/c1-25(39(54)55)22-30(49)34-26(2)44(21-16-29(34)48-40(46)47)24-33(52)45-19-11-7-10-18-41(3)32(51)17-20-42(4)35(31(50)23-43(44,45)5)36(45)37(53)28(38(41)42)15-14-27-12-8-6-9-13-27/h6,8-9,12-16,21-22,26,28-30,33-34,37-38,49,52-53H,11,17-20,23-24H2,1-5H3,(H,54,55)(H4,46,47,48)/b15-14+,25-22+/t26-,28-,29+,30-,33+,34+,37-,38-,41-,42-,43-,44-,45+/m1/s1
InChIKeyAJSMBHXSEJFFDO-QHSPZJRMSA-N
MW749.95 g/mol
LogP4.74
Rot. Bonds6

About (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

(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 (PubChem CID 162832746) has the molecular formula C45H55N3O7 and a molecular weight of 749.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162832746
Molecular FormulaC45H55N3O7
Molecular Weight749.95 g/mol
Exact Mass749.40
IUPAC Name(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
SMILESC/C(=C\[C@@H](O)[C@@H]1[C@@H](N=C(N)N)C=C[C@@]2(C[C@H](O)[C@@]34CCC#CC[C@]5(C)C(=O)CC[C@]6(C)C(=C3[C@H](O)[C@@H](/C=C/c3ccccc3)[C@H]56)C(=O)C[C@]24C)[C@@H]1C)C(=O)O
InChIInChI=1S/C45H55N3O7/c1-25(39(54)55)22-30(49)34-26(2)44(21-16-29(34)48-40(46)47)24-33(52)45-19-11-7-10-18-41(3)32(51)17-20-42(4)35(31(50)23-43(44,45)5)36(45)37(53)28(38(41)42)15-14-27-12-8-6-9-13-27/h6,8-9,12-16,21-22,26,28-30,33-34,37-38,49,52-53H,11,17-20,23-24H2,1-5H3,(H,54,55)(H4,46,47,48)/b15-14+,25-22+/t26-,28-,29+,30-,33+,34+,37-,38-,41-,42-,43-,44-,45+/m1/s1
InChIKeyAJSMBHXSEJFFDO-QHSPZJRMSA-N
XLogP4.74
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 54.74
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 (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 with MolForge

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Related Compounds

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
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
(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
6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid
CID 162827397
(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
(4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid
CID 162934511
5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
CID 163075638
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
6-(14,22-dihydroxy-7,11,19-trimethyl-8,17-dioxo-20-pentacyclo[13.7.0.01,19.07,12.011,16]docos-15-en-4-ynyl)-4-hydroxy-2-methylhept-2-enoic acid
CID 162839356
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\[C@@H](O)[C@@H]1[C@@H](N=C(N)N)C=C[C@@]2(C[C@H](O)[C@@]34CCC#CC[C@]5(C)C(=O)CC[C@]6(C)C(=C3[C@H](O)[C@@H](/C=C/c3ccccc3)[C@H]56)C(=O)C[C@]24C)[C@@H]1C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is AJSMBHXSEJFFDO-QHSPZJRMSA-N. The full InChI is InChI=1S/C45H55N3O7/c1-25(39(54)55)22-30(49)34-26(2)44(21-16-29(34)48-40(46)47)24-33(52)45-19-11-7-10-18-41(3)32(51)17-20-42(4)35(31(50)23-43(44,45)5)36(45)37(53)28(38(41)42)15-14-27-12-8-6-9-13-27/h6,8-9,12-16,21-22,26,28-30,33-34,37-38,49,52-53H,11,17-20,23-24H2,1-5H3,(H,54,55)(H4,46,47,48)/b15-14+,25-22+/t26-,28-,29+,30-,33+,34+,37-,38-,41-,42-,43-,44-,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 749.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162832746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).