(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid

C52H81ClO17 — CID 102072967

IUPAC(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid
SMILESCO[C@H]1CC[C@]23C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\CC(O)C(=O)O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O)[C@H](O)[C@H]1O2)O5)O4)O3
InChIInChI=1S/C52H81ClO17/c1-30-18-21-50-23-20-40(62-4)48(69-50)47(59)46(58)31(2)16-17-39-45(53)43(63-5)28-51(66-39)22-19-32(3)52(70-51)29-42(38(68-52)15-10-8-6-7-9-14-37(56)49(60)61)65-44(57)27-36-13-11-12-35(64-36)25-33(54)24-34(55)26-41(30)67-50/h7-10,18,21,30-43,45-48,54-56,58-59H,6,11-17,19-20,22-29H2,1-5H3,(H,60,61)/b9-7-,10-8+/t30-,31-,32-,33-,34-,35-,36+,37?,38-,39+,40-,41+,42-,43+,45+,46-,47-,48-,50-,51+,52+/m0/s1
InChIKeyLCZGCXKNTJCYQL-YSNPFUDISA-N
MW1013.66 g/mol
LogP5.52
Rot. Bonds9

About (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid

(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid (PubChem CID 102072967) has the molecular formula C52H81ClO17 and a molecular weight of 1013.66 g/mol. Its IUPAC name is (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid.

Molecular Properties

Compound Name(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid
PubChem CID102072967
Molecular FormulaC52H81ClO17
Molecular Weight1013.66 g/mol
Exact Mass1012.52
IUPAC Name(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid
SMILESCO[C@H]1CC[C@]23C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\CC(O)C(=O)O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O)[C@H](O)[C@H]1O2)O5)O4)O3
InChIInChI=1S/C52H81ClO17/c1-30-18-21-50-23-20-40(62-4)48(69-50)47(59)46(58)31(2)16-17-39-45(53)43(63-5)28-51(66-39)22-19-32(3)52(70-51)29-42(38(68-52)15-10-8-6-7-9-14-37(56)49(60)61)65-44(57)27-36-13-11-12-35(64-36)25-33(54)24-34(55)26-41(30)67-50/h7-10,18,21,30-43,45-48,54-56,58-59H,6,11-17,19-20,22-29H2,1-5H3,(H,60,61)/b9-7-,10-8+/t30-,31-,32-,33-,34-,35-,36+,37?,38-,39+,40-,41+,42-,43+,45+,46-,47-,48-,50-,51+,52+/m0/s1
InChIKeyLCZGCXKNTJCYQL-YSNPFUDISA-N
XLogP5.52
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.66
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid with MolForge

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Related Compounds

methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
CID 74218338
2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid
CID 74218191
(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one
CID 134840523
2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
CID 56602215
(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol
CID 57380567
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 23412592
CID 137401729
CID 137401729
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73354427
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074
(2R)-2-hydroxy-2-[(2R,3S,6R,8R,9S)-3-methoxy-9-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-10-en-2-yl]acetaldehyde
CID 102409905
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007
(1R,7S,10S,12R,14R,18R,19R,28S,31R)-18-(3-amino-2-hydroxypropyl)-19,33-dimethoxy-12-methyl-6,13-dimethylidene-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-22-one
CID 89489136

Frequently Asked Questions

What is the IUPAC name of (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid?
The IUPAC name of (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid (CID 102072967) is (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid.
What is the SMILES notation for (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid?
The canonical SMILES for (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid is CO[C@H]1CC[C@]23C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C/C=C/C/C=C\CC(O)C(=O)O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O)[C@H](O)[C@H]1O2)O5)O4)O3.
What is the InChIKey of (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid?
The InChIKey is LCZGCXKNTJCYQL-YSNPFUDISA-N. The full InChI is InChI=1S/C52H81ClO17/c1-30-18-21-50-23-20-40(62-4)48(69-50)47(59)46(58)31(2)16-17-39-45(53)43(63-5)28-51(66-39)22-19-32(3)52(70-51)29-42(38(68-52)15-10-8-6-7-9-14-37(56)49(60)61)65-44(57)27-36-13-11-12-35(64-36)25-33(54)24-34(55)26-41(30)67-50/h7-10,18,21,30-43,45-48,54-56,58-59H,6,11-17,19-20,22-29H2,1-5H3,(H,60,61)/b9-7-,10-8+/t30-,31-,32-,33-,34-,35-,36+,37?,38-,39+,40-,41+,42-,43+,45+,46-,47-,48-,50-,51+,52+/m0/s1.
What are the key properties of (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid?
(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid has a molecular weight of 1013.66 g/mol, XLogP of 5.52, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid is sourced from PubChem (CID 102072967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).