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

C24H21Br3O4 — CID 10930134

IUPAC[(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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
SMILESCC(=O)O[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC(C)=O)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74
InChIInChI=1S/C24H21Br3O4/c1-3(28)30-23-13-5-6-12-7-9-15(21(23,26)11(5)7)17-16(23)10-8(13)14(6)24(31-4(2)29)19(10)20(17,25)18(9)22(12,24)27/h5-19H,1-2H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24+/m0/s1
InChIKeySMNSZTGIISLNDI-MMZBJINHSA-N
MW613.14 g/mol
LogP3.38
Rot. Bonds2

About [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 10930134) has the molecular formula C24H21Br3O4 and a molecular weight of 613.14 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 CID10930134
Molecular FormulaC24H21Br3O4
Molecular Weight613.14 g/mol
Exact Mass609.90
IUPAC Name[(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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
SMILESCC(=O)O[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC(C)=O)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74
InChIInChI=1S/C24H21Br3O4/c1-3(28)30-23-13-5-6-12-7-9-15(21(23,26)11(5)7)17-16(23)10-8(13)14(6)24(31-4(2)29)19(10)20(17,25)18(9)22(12,24)27/h5-19H,1-2H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24+/m0/s1
InChIKeySMNSZTGIISLNDI-MMZBJINHSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.14
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 10930134) is [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 CC(=O)O[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC(C)=O)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74.
What is the InChIKey of [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 SMNSZTGIISLNDI-MMZBJINHSA-N. The full InChI is InChI=1S/C24H21Br3O4/c1-3(28)30-23-13-5-6-12-7-9-15(21(23,26)11(5)7)17-16(23)10-8(13)14(6)24(31-4(2)29)19(10)20(17,25)18(9)22(12,24)27/h5-19H,1-2H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 613.14 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,6R,7S,8S,9S,10R,11S,12S,13R,14S,15R,16S,17R,18R,19S,20R)-17-acetyloxy-2,5,16-tribromo-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 10930134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).