(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione

C37H57BrO14 — CID 10033316

IUPAC(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]3C[C@H]4O[C@@](O)(C3)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C/C(C)=C/C(=O)C4(C)C)[C@@H]2OC)O[C@H]1C
InChIInChI=1S/C37H57BrO14/c1-19-15-23(13-11-12-14-38)49-33(41)20(2)37(42)18-24(17-26(52-37)36(5,6)25(39)16-19)50-35-32(46-10)31(29(44-8)22(4)48-35)51-34-30(45-9)27(40)28(43-7)21(3)47-34/h11-14,16,20-24,26-32,34-35,40,42H,15,17-18H2,1-10H3/b13-11+,14-12+,19-16+/t20-,21+,22+,23+,24-,26-,27-,28+,29+,30-,31-,32-,34+,35+,37+/m1/s1
InChIKeyBHEDAZISUJUQEP-GALASQOTSA-N
MW805.75 g/mol
LogP3.49
Rot. Bonds10

About (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione

(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione (PubChem CID 10033316) has the molecular formula C37H57BrO14 and a molecular weight of 805.75 g/mol. Its IUPAC name is (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione.

Molecular Properties

Compound Name(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione
PubChem CID10033316
Molecular FormulaC37H57BrO14
Molecular Weight805.75 g/mol
Exact Mass804.29
IUPAC Name(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]3C[C@H]4O[C@@](O)(C3)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C/C(C)=C/C(=O)C4(C)C)[C@@H]2OC)O[C@H]1C
InChIInChI=1S/C37H57BrO14/c1-19-15-23(13-11-12-14-38)49-33(41)20(2)37(42)18-24(17-26(52-37)36(5,6)25(39)16-19)50-35-32(46-10)31(29(44-8)22(4)48-35)51-34-30(45-9)27(40)28(43-7)21(3)47-34/h11-14,16,20-24,26-32,34-35,40,42H,15,17-18H2,1-10H3/b13-11+,14-12+,19-16+/t20-,21+,22+,23+,24-,26-,27-,28+,29+,30-,31-,32-,34+,35+,37+/m1/s1
InChIKeyBHEDAZISUJUQEP-GALASQOTSA-N
XLogP3.49
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.75
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione?
The IUPAC name of (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione (CID 10033316) is (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione.
What is the SMILES notation for (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione?
The canonical SMILES for (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]3C[C@H]4O[C@@](O)(C3)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C/C(C)=C/C(=O)C4(C)C)[C@@H]2OC)O[C@H]1C.
What is the InChIKey of (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione?
The InChIKey is BHEDAZISUJUQEP-GALASQOTSA-N. The full InChI is InChI=1S/C37H57BrO14/c1-19-15-23(13-11-12-14-38)49-33(41)20(2)37(42)18-24(17-26(52-37)36(5,6)25(39)16-19)50-35-32(46-10)31(29(44-8)22(4)48-35)51-34-30(45-9)27(40)28(43-7)21(3)47-34/h11-14,16,20-24,26-32,34-35,40,42H,15,17-18H2,1-10H3/b13-11+,14-12+,19-16+/t20-,21+,22+,23+,24-,26-,27-,28+,29+,30-,31-,32-,34+,35+,37+/m1/s1.
What are the key properties of (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione?
(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione has a molecular weight of 805.75 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-2,7,10,10-tetramethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-ene-3,9-dione is sourced from PubChem (CID 10033316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).