(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

C48H61N3O7 — CID 163052819

IUPAC(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
SMILESCC(=C[C@@H](O)[C@H]1[C@H](N=C(N)N)C=C[C@]2(C[C@]3(O)C=C[C@@]4(O)C5=C(C(=O)C[C@@]2(C2CCCC2)[C@]53C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H]4C=Cc2ccccc2)[C@H]1C)C(=O)O
InChIInChI=1S/C48H61N3O7/c1-27(40(55)56)24-33(52)36-28(2)45(21-18-32(36)51-41(49)50)26-46(57)22-23-47(58)31(17-16-29-12-8-7-9-13-29)38-42(3,4)35(54)19-20-43(38,5)37-34(53)25-48(45,30-14-10-11-15-30)44(46,6)39(37)47/h7-9,12-13,16-18,21-24,28,30-33,36,38,52,57-58H,10-11,14-15,19-20,25-26H2,1-6H3,(H,55,56)(H4,49,50,51)/t28-,31-,32+,33+,36+,38-,43+,44+,45-,46+,47-,48+/m0/s1
InChIKeyYRJWWASTGNJQQF-TYQILSPOSA-N
MW792.03 g/mol
LogP6.07
Rot. Bonds7

About (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

(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 (PubChem CID 163052819) has the molecular formula C48H61N3O7 and a molecular weight of 792.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163052819
Molecular FormulaC48H61N3O7
Molecular Weight792.03 g/mol
Exact Mass791.45
IUPAC Name(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
SMILESCC(=C[C@@H](O)[C@H]1[C@H](N=C(N)N)C=C[C@]2(C[C@]3(O)C=C[C@@]4(O)C5=C(C(=O)C[C@@]2(C2CCCC2)[C@]53C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H]4C=Cc2ccccc2)[C@H]1C)C(=O)O
InChIInChI=1S/C48H61N3O7/c1-27(40(55)56)24-33(52)36-28(2)45(21-18-32(36)51-41(49)50)26-46(57)22-23-47(58)31(17-16-29-12-8-7-9-13-29)38-42(3,4)35(54)19-20-43(38,5)37-34(53)25-48(45,30-14-10-11-15-30)44(46,6)39(37)47/h7-9,12-13,16-18,21-24,28,30-33,36,38,52,57-58H,10-11,14-15,19-20,25-26H2,1-6H3,(H,55,56)(H4,49,50,51)/t28-,31-,32+,33+,36+,38-,43+,44+,45-,46+,47-,48+/m0/s1
InChIKeyYRJWWASTGNJQQF-TYQILSPOSA-N
XLogP6.07
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 56.07
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'}

Analyze (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 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
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
(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
(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
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
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
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
(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
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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=C[C@@H](O)[C@H]1[C@H](N=C(N)N)C=C[C@]2(C[C@]3(O)C=C[C@@]4(O)C5=C(C(=O)C[C@@]2(C2CCCC2)[C@]53C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H]4C=Cc2ccccc2)[C@H]1C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is YRJWWASTGNJQQF-TYQILSPOSA-N. The full InChI is InChI=1S/C48H61N3O7/c1-27(40(55)56)24-33(52)36-28(2)45(21-18-32(36)51-41(49)50)26-46(57)22-23-47(58)31(17-16-29-12-8-7-9-13-29)38-42(3,4)35(54)19-20-43(38,5)37-34(53)25-48(45,30-14-10-11-15-30)44(46,6)39(37)47/h7-9,12-13,16-18,21-24,28,30-33,36,38,52,57-58H,10-11,14-15,19-20,25-26H2,1-6H3,(H,55,56)(H4,49,50,51)/t28-,31-,32+,33+,36+,38-,43+,44+,45-,46+,47-,48+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 792.03 g/mol, XLogP of 6.07, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163052819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).