(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

C27H19Br2N3O6 — CID 10908391

IUPAC(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C27H19Br2N3O6/c1-37-24-15(8-33)38-27-22(23(24)34)31-13-4-2-9(28)6-11(13)16-18-19(26(36)30-25(18)35)17-12-7-10(29)3-5-14(12)32(27)21(17)20(16)31/h2-7,15,22-24,27,33-34H,8H2,1H3,(H,30,35,36)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyJNZWYUCWDGRRJE-SFSUPHRBSA-N
MW641.27 g/mol
LogP4.13
Rot. Bonds2

About (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (PubChem CID 10908391) has the molecular formula C27H19Br2N3O6 and a molecular weight of 641.27 g/mol. Its IUPAC name is (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.

Molecular Properties

Compound Name(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
PubChem CID10908391
Molecular FormulaC27H19Br2N3O6
Molecular Weight641.27 g/mol
Exact Mass638.96
IUPAC Name(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C27H19Br2N3O6/c1-37-24-15(8-33)38-27-22(23(24)34)31-13-4-2-9(28)6-11(13)16-18-19(26(36)30-25(18)35)17-12-7-10(29)3-5-14(12)32(27)21(17)20(16)31/h2-7,15,22-24,27,33-34H,8H2,1H3,(H,30,35,36)/t15-,22+,23-,24-,27-/m1/s1
InChIKeyJNZWYUCWDGRRJE-SFSUPHRBSA-N
XLogP4.13
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.27
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The IUPAC name of (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (CID 10908391) is (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.
What is the SMILES notation for (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The canonical SMILES for (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The InChIKey is JNZWYUCWDGRRJE-SFSUPHRBSA-N. The full InChI is InChI=1S/C27H19Br2N3O6/c1-37-24-15(8-33)38-27-22(23(24)34)31-13-4-2-9(28)6-11(13)16-18-19(26(36)30-25(18)35)17-12-7-10(29)3-5-14(12)32(27)21(17)20(16)31/h2-7,15,22-24,27,33-34H,8H2,1H3,(H,30,35,36)/t15-,22+,23-,24-,27-/m1/s1.
What are the key properties of (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
(2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione has a molecular weight of 641.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R,7S)-12,24-dibromo-6-hydroxy-4-(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is sourced from PubChem (CID 10908391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).