(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one

C44H60N4O7S2 — CID 163075990

IUPAC(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one
SMILESC/N=C1/NCSS[C@@H]2C=C[C@@H]3CC[C@H]2[C@@]3(Cc2ccc(O)c(OC)c2)C(=O)/C=C/CC2(CCCC2)c2cc(c(O)c(O[C@]3(CNC)CC[C@H](C[C@H](O)OC)C3)c2)N1
InChIInChI=1S/C44H60N4O7S2/c1-45-26-43(19-15-29(24-43)21-39(51)54-4)55-36-23-31-22-33(40(36)52)48-41(46-2)47-27-56-57-37-14-11-30-10-12-32(37)44(30,25-28-9-13-34(49)35(20-28)53-3)38(50)8-7-18-42(31)16-5-6-17-42/h7-9,11,13-14,20,22-23,29-30,32,37,39,45,49,51-52H,5-6,10,12,15-19,21,24-27H2,1-4H3,(H2,46,47,48)/b8-7+/t29-,30+,32-,37-,39-,43-,44+/m1/s1
InChIKeyOUUUTIPUESMCTM-JYMXVCOQSA-N
MW821.12 g/mol
LogP7.46
Rot. Bonds10

About (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one

(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one (PubChem CID 163075990) has the molecular formula C44H60N4O7S2 and a molecular weight of 821.12 g/mol. Its IUPAC name is (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one.

Molecular Properties

Compound Name(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one
PubChem CID163075990
Molecular FormulaC44H60N4O7S2
Molecular Weight821.12 g/mol
Exact Mass820.39
IUPAC Name(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one
SMILESC/N=C1/NCSS[C@@H]2C=C[C@@H]3CC[C@H]2[C@@]3(Cc2ccc(O)c(OC)c2)C(=O)/C=C/CC2(CCCC2)c2cc(c(O)c(O[C@]3(CNC)CC[C@H](C[C@H](O)OC)C3)c2)N1
InChIInChI=1S/C44H60N4O7S2/c1-45-26-43(19-15-29(24-43)21-39(51)54-4)55-36-23-31-22-33(40(36)52)48-41(46-2)47-27-56-57-37-14-11-30-10-12-32(37)44(30,25-28-9-13-34(49)35(20-28)53-3)38(50)8-7-18-42(31)16-5-6-17-42/h7-9,11,13-14,20,22-23,29-30,32,37,39,45,49,51-52H,5-6,10,12,15-19,21,24-27H2,1-4H3,(H2,46,47,48)/b8-7+/t29-,30+,32-,37-,39-,43-,44+/m1/s1
InChIKeyOUUUTIPUESMCTM-JYMXVCOQSA-N
XLogP7.46
TPSA153.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.12
LogP ≤ 57.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one with MolForge

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Related Compounds

(7S,11R)-20-hydroxy-21-[(1S,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methyliminospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-6-one
CID 163086190
(7R,11S)-21-[(1R,3R)-3-[(2R)-2-cyclohexyloxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
CID 163054297
21-[3-(2-cyclohexyloxy-2-hydroxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-20-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraen-6-one
CID 163054295
(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163101158
(2S,6R,9S,10S,11E,14R,18S)-9-butyl-26-hydroxy-27-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162891692
(3R)-3-ethyl-5-[(3R,4E,7R,11R)-20-hydroxy-21-[(1R,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methylimino-6-oxospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-3-yl]pentanal
CID 162824688
(3R)-3-ethyl-5-[(3R,4E,7S,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-6-oxospiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-3-yl]pentanal
CID 162926785
(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163038362
(2S,6R,9S,10R,11E,14R,18S)-9-butyl-27-[(1S,3R)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-26-hydroxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162836784
1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
CID 162840867
19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163084773
(2R,6S,7R,8R,11R,13S,14S,15E,18R,22S)-11-ethyl-31-[(1S,3S)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-30-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-27-methylimino-26,28-diazahexacyclo[27.3.1.02,6.02,14.08,13.018,22]tritriaconta-1(33),15,29,31-tetraen-24-yn-17-one
CID 163095197

Frequently Asked Questions

What is the IUPAC name of (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one?
The IUPAC name of (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one (CID 163075990) is (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one.
What is the SMILES notation for (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one?
The canonical SMILES for (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one is C/N=C1/NCSS[C@@H]2C=C[C@@H]3CC[C@H]2[C@@]3(Cc2ccc(O)c(OC)c2)C(=O)/C=C/CC2(CCCC2)c2cc(c(O)c(O[C@]3(CNC)CC[C@H](C[C@H](O)OC)C3)c2)N1.
What is the InChIKey of (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one?
The InChIKey is OUUUTIPUESMCTM-JYMXVCOQSA-N. The full InChI is InChI=1S/C44H60N4O7S2/c1-45-26-43(19-15-29(24-43)21-39(51)54-4)55-36-23-31-22-33(40(36)52)48-41(46-2)47-27-56-57-37-14-11-30-10-12-32(37)44(30,25-28-9-13-34(49)35(20-28)53-3)38(50)8-7-18-42(31)16-5-6-17-42/h7-9,11,13-14,20,22-23,29-30,32,37,39,45,49,51-52H,5-6,10,12,15-19,21,24-27H2,1-4H3,(H2,46,47,48)/b8-7+/t29-,30+,32-,37-,39-,43-,44+/m1/s1.
What are the key properties of (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one?
(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one has a molecular weight of 821.12 g/mol, XLogP of 7.46, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one is sourced from PubChem (CID 163075990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).