(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one

C31H49BrO10 — CID 46939688

IUPAC(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@@H]3C)[C@@H]1OC
InChIInChI=1S/C31H49BrO10/c1-18-11-10-13-24(33)19(2)25-16-23(41-30-28(38-7)27(37-6)26(36-5)21(4)39-30)17-31(35,42-25)20(3)29(34)40-22(15-18)12-8-9-14-32/h8-12,14,18-28,30,33,35H,13,15-17H2,1-7H3/b11-10-,12-8+,14-9+/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,30-,31-/m0/s1
InChIKeyRXKHKYLAQKUTIR-CZNUVGAJSA-N
MW661.63 g/mol
LogP4.02
Rot. Bonds7

About (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one

(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one (PubChem CID 46939688) has the molecular formula C31H49BrO10 and a molecular weight of 661.63 g/mol. Its IUPAC name is (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one
PubChem CID46939688
Molecular FormulaC31H49BrO10
Molecular Weight661.63 g/mol
Exact Mass660.25
IUPAC Name(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@@H]3C)[C@@H]1OC
InChIInChI=1S/C31H49BrO10/c1-18-11-10-13-24(33)19(2)25-16-23(41-30-28(38-7)27(37-6)26(36-5)21(4)39-30)17-31(35,42-25)20(3)29(34)40-22(15-18)12-8-9-14-32/h8-12,14,18-28,30,33,35H,13,15-17H2,1-7H3/b11-10-,12-8+,14-9+/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,30-,31-/m0/s1
InChIKeyRXKHKYLAQKUTIR-CZNUVGAJSA-N
XLogP4.02
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one?
The IUPAC name of (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one (CID 46939688) is (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C[C@@H](C)/C=C\C[C@H](O)[C@@H]3C)[C@@H]1OC.
What is the InChIKey of (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one?
The InChIKey is RXKHKYLAQKUTIR-CZNUVGAJSA-N. The full InChI is InChI=1S/C31H49BrO10/c1-18-11-10-13-24(33)19(2)25-16-23(41-30-28(38-7)27(37-6)26(36-5)21(4)39-30)17-31(35,42-25)20(3)29(34)40-22(15-18)12-8-9-14-32/h8-12,14,18-28,30,33,35H,13,15-17H2,1-7H3/b11-10-,12-8+,14-9+/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,30-,31-/m0/s1.
What are the key properties of (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one?
(1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one has a molecular weight of 661.63 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8Z,11S,12S,13R,15R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-8-en-3-one is sourced from PubChem (CID 46939688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).