[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate

C26H24Br4O6 — CID 10897964

IUPAC[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
SMILESCOC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC(C)=O)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10C87Br
InChIInChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(27)11(7)20(25,28)13-9-10-14(23(13,19)33-3)21(12,29)26(36-6(2)32)16(8)22(15,30)24(34-4,17(9)25)18(10)26/h7-18H,1-4H3/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19?,20+,21-,22?,23?,24?,25-,26+/m1/s1
InChIKeyZLOQIBKAUUTEMG-PVCVQPFHSA-N
MW752.09 g/mol
LogP3.44
Rot. Bonds4

About [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate

[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate (PubChem CID 10897964) has the molecular formula C26H24Br4O6 and a molecular weight of 752.09 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
PubChem CID10897964
Molecular FormulaC26H24Br4O6
Molecular Weight752.09 g/mol
Exact Mass747.83
IUPAC Name[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
SMILESCOC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC(C)=O)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10C87Br
InChIInChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(27)11(7)20(25,28)13-9-10-14(23(13,19)33-3)21(12,29)26(36-6(2)32)16(8)22(15,30)24(34-4,17(9)25)18(10)26/h7-18H,1-4H3/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19?,20+,21-,22?,23?,24?,25-,26+/m1/s1
InChIKeyZLOQIBKAUUTEMG-PVCVQPFHSA-N
XLogP3.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.09
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The IUPAC name of [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate (CID 10897964) is [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate is COC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC(C)=O)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10C87Br.
What is the InChIKey of [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The InChIKey is ZLOQIBKAUUTEMG-PVCVQPFHSA-N. The full InChI is InChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(27)11(7)20(25,28)13-9-10-14(23(13,19)33-3)21(12,29)26(36-6(2)32)16(8)22(15,30)24(34-4,17(9)25)18(10)26/h7-18H,1-4H3/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19?,20+,21-,22?,23?,24?,25-,26+/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
[(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate has a molecular weight of 752.09 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6S,9R,10S,11S,13R,14S,15S,16R,17S,18R,20S)-17-acetyloxy-2,7,16,19-tetrabromo-8,12-dimethoxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate is sourced from PubChem (CID 10897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).