[(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

C35H44O12 — CID 162871926

IUPAC[(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
SMILESCC=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]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12
InChIInChI=1S/C35H44O12/c1-8-15(2)29(38)43-21-11-22-31(6,7)44-23-12-26(37)46-33(22,23)14-32(40)13-25(41-18(5)36)34-19(10-24-35(34,45-24)28(21)32)17(4)27(47-34)20-9-16(3)30(39)42-20/h8-9,17,19-25,27-28,40H,10-14H2,1-7H3/t17-,19+,20-,21+,22-,23+,24-,25-,27-,28+,32-,33+,34+,35+/m0/s1
InChIKeyNUZPZGFCRDRLEI-RGWFCLJMSA-N
MW656.73 g/mol
LogP2.62
Rot. Bonds4

About [(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

[(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 (PubChem CID 162871926) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162871926
Molecular FormulaC35H44O12
Molecular Weight656.73 g/mol
Exact Mass656.28
IUPAC Name[(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
SMILESCC=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]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12
InChIInChI=1S/C35H44O12/c1-8-15(2)29(38)43-21-11-22-31(6,7)44-23-12-26(37)46-33(22,23)14-32(40)13-25(41-18(5)36)34-19(10-24-35(34,45-24)28(21)32)17(4)27(47-34)20-9-16(3)30(39)42-20/h8-9,17,19-25,27-28,40H,10-14H2,1-7H3/t17-,19+,20-,21+,22-,23+,24-,25-,27-,28+,32-,33+,34+,35+/m0/s1
InChIKeyNUZPZGFCRDRLEI-RGWFCLJMSA-N
XLogP2.62
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,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 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)-11,13-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
[(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
[(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
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,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
12,15-dihydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione
CID 73068287
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(1R,2R,4R,8R,11Z,13R)-4,6,6,11-tetramethyl-16-methylidene-10,15-dioxo-5,7,14-trioxatricyclo[11.3.0.04,8]hexadec-11-en-2-yl] (E)-2-methylbut-2-enoate
CID 92970923
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162885867
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC=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]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12.
What is the InChIKey of [(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?
The InChIKey is NUZPZGFCRDRLEI-RGWFCLJMSA-N. The full InChI is InChI=1S/C35H44O12/c1-8-15(2)29(38)43-21-11-22-31(6,7)44-23-12-26(37)46-33(22,23)14-32(40)13-25(41-18(5)36)34-19(10-24-35(34,45-24)28(21)32)17(4)27(47-34)20-9-16(3)30(39)42-20/h8-9,17,19-25,27-28,40H,10-14H2,1-7H3/t17-,19+,20-,21+,22-,23+,24-,25-,27-,28+,32-,33+,34+,35+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 656.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162871926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).