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

C22H20Br4O4 — CID 10865287

IUPAC(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
SMILESCO[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(Br)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](O)([C@H]4[C@@]6(OC)[C@@]%118Br)[C@]3(Br)[C@H]%10[C@]1(Br)[C@H]9[C@@]7(O)[C@H]52
InChIInChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12-16(24)8-4-3-7(17(21,25)9(4)19(16,27)13(6)21)15(11,23)20(28)10(3)18(8,26)22(12,30-2)14(5)20/h3-14,27-28H,1-2H3/t3-,4+,5-,6+,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyVNOVHJNVNBZLFW-XHDSANKVSA-N
MW668.01 g/mol
LogP2.30
Rot. Bonds2

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

(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol (PubChem CID 10865287) has the molecular formula C22H20Br4O4 and a molecular weight of 668.01 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
PubChem CID10865287
Molecular FormulaC22H20Br4O4
Molecular Weight668.01 g/mol
Exact Mass663.81
IUPAC Name(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
SMILESCO[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(Br)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](O)([C@H]4[C@@]6(OC)[C@@]%118Br)[C@]3(Br)[C@H]%10[C@]1(Br)[C@H]9[C@@]7(O)[C@H]52
InChIInChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12-16(24)8-4-3-7(17(21,25)9(4)19(16,27)13(6)21)15(11,23)20(28)10(3)18(8,26)22(12,30-2)14(5)20/h3-14,27-28H,1-2H3/t3-,4+,5-,6+,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyVNOVHJNVNBZLFW-XHDSANKVSA-N
XLogP2.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.01
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The IUPAC name of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol (CID 10865287) is (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol.
What is the SMILES notation for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The canonical SMILES for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol is CO[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(Br)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](O)([C@H]4[C@@]6(OC)[C@@]%118Br)[C@]3(Br)[C@H]%10[C@]1(Br)[C@H]9[C@@]7(O)[C@H]52.
What is the InChIKey of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The InChIKey is VNOVHJNVNBZLFW-XHDSANKVSA-N. The full InChI is InChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12-16(24)8-4-3-7(17(21,25)9(4)19(16,27)13(6)21)15(11,23)20(28)10(3)18(8,26)22(12,30-2)14(5)20/h3-14,27-28H,1-2H3/t3-,4+,5-,6+,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol has a molecular weight of 668.01 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11S,12S,13S,14R,15S,16S,17R,18S,19R,20R)-2,7,17,19-tetrabromo-8,12-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol is sourced from PubChem (CID 10865287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).