[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 10897963

IUPAC[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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
SMILESCO[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@]7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H]([C@]1(Br)[C@H]9[C@@]34OC(C)=O)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10[C@@]87Br
InChIInChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(15,27)23(33-3)14-10-9(17(23)25)13-21(25,29)11(7)20(28)16(8)26(22(12,14)30,36-6(2)32)18(10)24(13,20)34-4/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
InChIKeyXWFUYECEEUYGIY-FPQNMBPGSA-N
MW752.09 g/mol
LogP3.44
Rot. Bonds4

About [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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

[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 10897963) has the molecular formula C26H24Br4O6 and a molecular weight of 752.09 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 CID10897963
Molecular FormulaC26H24Br4O6
Molecular Weight752.09 g/mol
Exact Mass747.83
IUPAC Name[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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
SMILESCO[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@]7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H]([C@]1(Br)[C@H]9[C@@]34OC(C)=O)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10[C@@]87Br
InChIInChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(15,27)23(33-3)14-10-9(17(23)25)13-21(25,29)11(7)20(28)16(8)26(22(12,14)30,36-6(2)32)18(10)24(13,20)34-4/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
InChIKeyXWFUYECEEUYGIY-FPQNMBPGSA-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 10897963) is [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 CO[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@]7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H]([C@]1(Br)[C@H]9[C@@]34OC(C)=O)[C@](Br)([C@@H]52)[C@@]6(OC(C)=O)[C@@H]%10[C@@]87Br.
What is the InChIKey of [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 XWFUYECEEUYGIY-FPQNMBPGSA-N. The full InChI is InChI=1S/C26H24Br4O6/c1-5(31)35-25-15-7-8-12-19(15,27)23(33-3)14-10-9(17(23)25)13-21(25,29)11(7)20(28)16(8)26(22(12,14)30,36-6(2)32)18(10)24(13,20)34-4/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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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?
[(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 [(1S,2R,3R,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14R,15R,16S,17R,18R,19R,20R)-16-acetyloxy-2,7,17,19-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 10897963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).