7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C27H20Br2N2O8 — CID 10723016

IUPAC7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
InChIInChI=1S/C27H20Br2N2O8/c1-37-24-15(8-32)38-25(23(34)22(24)33)31-14-5-3-10(29)7-12(14)17-19-18(26(35)39-27(19)36)16-11-6-9(28)2-4-13(11)30-20(16)21(17)31/h2-7,15,22-25,30,32-34H,8H2,1H3/t15-,22-,23-,24-,25-/m1/s1
InChIKeyOYAIAOPGGDONAT-XTRZKMQQSA-N
MW660.27 g/mol
LogP3.89
Rot. Bonds3

About 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 10723016) has the molecular formula C27H20Br2N2O8 and a molecular weight of 660.27 g/mol. Its IUPAC name is 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID10723016
Molecular FormulaC27H20Br2N2O8
Molecular Weight660.27 g/mol
Exact Mass657.96
IUPAC Name7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
InChIInChI=1S/C27H20Br2N2O8/c1-37-24-15(8-32)38-25(23(34)22(24)33)31-14-5-3-10(29)7-12(14)17-19-18(26(35)39-27(19)36)16-11-6-9(28)2-4-13(11)30-20(16)21(17)31/h2-7,15,22-25,30,32-34H,8H2,1H3/t15-,22-,23-,24-,25-/m1/s1
InChIKeyOYAIAOPGGDONAT-XTRZKMQQSA-N
XLogP3.89
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.27
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 10723016) is 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO.
What is the InChIKey of 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is OYAIAOPGGDONAT-XTRZKMQQSA-N. The full InChI is InChI=1S/C27H20Br2N2O8/c1-37-24-15(8-32)38-25(23(34)22(24)33)31-14-5-3-10(29)7-12(14)17-19-18(26(35)39-27(19)36)16-11-6-9(28)2-4-13(11)30-20(16)21(17)31/h2-7,15,22-25,30,32-34H,8H2,1H3/t15-,22-,23-,24-,25-/m1/s1.
What are the key properties of 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 660.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dibromo-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 10723016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).