[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate

C35H44O13 — CID 24879072

IUPAC[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@@H]([C@H]5OC(=O)[C@@]6(C)O[C@@H]56)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12
InChIInChI=1S/C35H44O13/c1-8-14(2)28(38)42-18-10-19-30(5,6)44-20-11-23(37)46-33(19,20)13-32(40)12-22(41-16(4)36)34-17(9-21-35(34,45-21)26(18)32)15(3)24(47-34)25-27-31(7,48-27)29(39)43-25/h8,15,17-22,24-27,40H,9-13H2,1-7H3/b14-8-/t15-,17+,18+,19-,20+,21-,22-,24+,25+,26+,27-,31-,32-,33+,34+,35+/m0/s1
InChIKeyNDBLQHPPIPRGAQ-DEJZPMJRSA-N
MW672.72 g/mol
LogP1.83
Rot. Bonds4

About [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate (PubChem CID 24879072) has the molecular formula C35H44O13 and a molecular weight of 672.72 g/mol. Its IUPAC name is [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
PubChem CID24879072
Molecular FormulaC35H44O13
Molecular Weight672.72 g/mol
Exact Mass672.28
IUPAC Name[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@@H]([C@H]5OC(=O)[C@@]6(C)O[C@@H]56)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12
InChIInChI=1S/C35H44O13/c1-8-14(2)28(38)42-18-10-19-30(5,6)44-20-11-23(37)46-33(19,20)13-32(40)12-22(41-16(4)36)34-17(9-21-35(34,45-21)26(18)32)15(3)24(47-34)25-27-31(7,48-27)29(39)43-25/h8,15,17-22,24-27,40H,9-13H2,1-7H3/b14-8-/t15-,17+,18+,19-,20+,21-,22-,24+,25+,26+,27-,31-,32-,33+,34+,35+/m0/s1
InChIKeyNDBLQHPPIPRGAQ-DEJZPMJRSA-N
XLogP1.83
TPSA168.95 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-(4-methyl-5-oxo-2H-furan-2-yl)-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] 2-methylbut-2-enoate
CID 73312230
[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] 2-methylbut-2-enoate
CID 162871926
[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
CID 162921154
[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18R,19R,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-(4-methyl-5-oxooxolan-2-yl)-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
CID 102395582
[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18R,19R,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
CID 102325009
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021443
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
CID 163136114
(1S,3R,7R,10S,12R,13R,15S,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
CID 25147099
(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260403
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
CID 162897233

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate (CID 24879072) is [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@@H]([C@H]5OC(=O)[C@@]6(C)O[C@@H]56)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12.
What is the InChIKey of [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NDBLQHPPIPRGAQ-DEJZPMJRSA-N. The full InChI is InChI=1S/C35H44O13/c1-8-14(2)28(38)42-18-10-19-30(5,6)44-20-11-23(37)46-33(19,20)13-32(40)12-22(41-16(4)36)34-17(9-21-35(34,45-21)26(18)32)15(3)24(47-34)25-27-31(7,48-27)29(39)43-25/h8,15,17-22,24-27,40H,9-13H2,1-7H3/b14-8-/t15-,17+,18+,19-,20+,21-,22-,24+,25+,26+,27-,31-,32-,33+,34+,35+/m0/s1.
What are the key properties of [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 672.72 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 24879072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).