(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

C52H63N3O8 — CID 162839265

IUPAC(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
SMILESC/C(C(=O)O)=C(/O)[C@]1(O)C2=CCC3=C2[C@@H]2[C@H]([C@H](C4CCCC4)[C@@H]1CN=C(N)N)[C@@]1(C)CC(=O)C4=C5[C@]1(C)[C@]2(O)C(=C[C@@]5(O)[C@@H](/C=C/c1ccccc1)[C@@H]1C(C)(C)C(=O)CC[C@]41C)C3
InChIInChI=1S/C52H63N3O8/c1-26(44(59)60)43(58)51(62)31-19-17-29-22-30-23-50(61)32(18-16-27-12-8-7-9-13-27)41-46(2,3)35(57)20-21-47(41,4)38-34(56)24-48(5)39(40(37(29)31)52(30,63)49(48,6)42(38)50)36(28-14-10-11-15-28)33(51)25-55-45(53)54/h7-9,12-13,16,18-19,23,28,32-33,36,39-41,58,61-63H,10-11,14-15,17,20-22,24-25H2,1-6H3,(H,59,60)(H4,53,54,55)/b18-16+,43-26-/t32-,33-,36+,39-,40+,41+,47+,48+,49-,50+,51-,52-/m0/s1
InChIKeyCLPMFFRNPUZEIR-IOUROGOUSA-N
MW858.09 g/mol
LogP6.66
Rot. Bonds7

About (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

(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 (PubChem CID 162839265) has the molecular formula C52H63N3O8 and a molecular weight of 858.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162839265
Molecular FormulaC52H63N3O8
Molecular Weight858.09 g/mol
Exact Mass857.46
IUPAC Name(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
SMILESC/C(C(=O)O)=C(/O)[C@]1(O)C2=CCC3=C2[C@@H]2[C@H]([C@H](C4CCCC4)[C@@H]1CN=C(N)N)[C@@]1(C)CC(=O)C4=C5[C@]1(C)[C@]2(O)C(=C[C@@]5(O)[C@@H](/C=C/c1ccccc1)[C@@H]1C(C)(C)C(=O)CC[C@]41C)C3
InChIInChI=1S/C52H63N3O8/c1-26(44(59)60)43(58)51(62)31-19-17-29-22-30-23-50(61)32(18-16-27-12-8-7-9-13-27)41-46(2,3)35(57)20-21-47(41,4)38-34(56)24-48(5)39(40(37(29)31)52(30,63)49(48,6)42(38)50)36(28-14-10-11-15-28)33(51)25-55-45(53)54/h7-9,12-13,16,18-19,23,28,32-33,36,39-41,58,61-63H,10-11,14-15,17,20-22,24-25H2,1-6H3,(H,59,60)(H4,53,54,55)/b18-16+,43-26-/t32-,33-,36+,39-,40+,41+,47+,48+,49-,50+,51-,52-/m0/s1
InChIKeyCLPMFFRNPUZEIR-IOUROGOUSA-N
XLogP6.66
TPSA216.76 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.09
LogP ≤ 56.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze (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 with MolForge

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Related Compounds

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
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-[(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
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]-3,4-dihydroxy-2-(2-hydroxypropyl)hept-2-enoic acid
CID 162834428
(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
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-[2-(methylamino)ethyl]hept-2-enoic acid
CID 162840114
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
(2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-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-[2-(methylamino)ethyl]-3-oxoheptanoic acid
CID 163043184
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
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
(Z,4S,6R)-6-[(1R,7S,12S,13S,14R,17S,18S,23R)-14,17-dihydroxy-11,11,18-trimethyl-10,21-dioxo-13-[(E)-2-phenylethenyl]-23-hexacyclo[15.5.2.01,18.07,12.07,20.014,19]tetracosa-15,19-dienyl]-3,4-dihydroxy-2-methylhept-2-enoic acid
CID 162823846

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C(=O)O)=C(/O)[C@]1(O)C2=CCC3=C2[C@@H]2[C@H]([C@H](C4CCCC4)[C@@H]1CN=C(N)N)[C@@]1(C)CC(=O)C4=C5[C@]1(C)[C@]2(O)C(=C[C@@]5(O)[C@@H](/C=C/c1ccccc1)[C@@H]1C(C)(C)C(=O)CC[C@]41C)C3.
What is the InChIKey of (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?
The InChIKey is CLPMFFRNPUZEIR-IOUROGOUSA-N. The full InChI is InChI=1S/C52H63N3O8/c1-26(44(59)60)43(58)51(62)31-19-17-29-22-30-23-50(61)32(18-16-27-12-8-7-9-13-27)41-46(2,3)35(57)20-21-47(41,4)38-34(56)24-48(5)39(40(37(29)31)52(30,63)49(48,6)42(38)50)36(28-14-10-11-15-28)33(51)25-55-45(53)54/h7-9,12-13,16,18-19,23,28,32-33,36,39-41,58,61-63H,10-11,14-15,17,20-22,24-25H2,1-6H3,(H,59,60)(H4,53,54,55)/b18-16+,43-26-/t32-,33-,36+,39-,40+,41+,47+,48+,49-,50+,51-,52-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 858.09 g/mol, XLogP of 6.66, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162839265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).