[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate

C34H44O13 — CID 71473811

IUPAC[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C34H44O13/c1-11-9-17(38)33(7)22-19(11)32(6)20(26(22)47-30(41)34(33,8)42)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(39)24(18)40)10-16-25(46-16)28(31)44-13(3)36/h11,15-16,18-22,24-29,40,42H,9-10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyVLELGFUYHKFWTF-IGNYNNRBSA-N
MW660.71 g/mol
LogP0.92
Rot. Bonds3

About [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate

[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate (PubChem CID 71473811) has the molecular formula C34H44O13 and a molecular weight of 660.71 g/mol. Its IUPAC name is [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
PubChem CID71473811
Molecular FormulaC34H44O13
Molecular Weight660.71 g/mol
Exact Mass660.28
IUPAC Name[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C34H44O13/c1-11-9-17(38)33(7)22-19(11)32(6)20(26(22)47-30(41)34(33,8)42)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(39)24(18)40)10-16-25(46-16)28(31)44-13(3)36/h11,15-16,18-22,24-29,40,42H,9-10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyVLELGFUYHKFWTF-IGNYNNRBSA-N
XLogP0.92
TPSA192.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate?
The IUPAC name of [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate (CID 71473811) is [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C.
What is the InChIKey of [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate?
The InChIKey is VLELGFUYHKFWTF-IGNYNNRBSA-N. The full InChI is InChI=1S/C34H44O13/c1-11-9-17(38)33(7)22-19(11)32(6)20(26(22)47-30(41)34(33,8)42)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(39)24(18)40)10-16-25(46-16)28(31)44-13(3)36/h11,15-16,18-22,24-29,40,42H,9-10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+,31+,32-,33+,34-/m1/s1.
What are the key properties of [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate?
[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate has a molecular weight of 660.71 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate is sourced from PubChem (CID 71473811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).