(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

C29H45BrO10 — CID 11456401

IUPAC(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2C[C@]3(O)O[C@H](C[C@H](OC)/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@H]3C)[C@H]2C)O[C@H]1C
InChIInChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyPEEGMFDJRIRCQO-QKXGXKBHSA-N
MW633.57 g/mol
LogP3.39
Rot. Bonds7

About (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (PubChem CID 11456401) has the molecular formula C29H45BrO10 and a molecular weight of 633.57 g/mol. Its IUPAC name is (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.

Molecular Properties

Compound Name(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
PubChem CID11456401
Molecular FormulaC29H45BrO10
Molecular Weight633.57 g/mol
Exact Mass632.22
IUPAC Name(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2C[C@]3(O)O[C@H](C[C@H](OC)/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@H]3C)[C@H]2C)O[C@H]1C
InChIInChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyPEEGMFDJRIRCQO-QKXGXKBHSA-N
XLogP3.39
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.57
LogP ≤ 53.39
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,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The IUPAC name of (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (CID 11456401) is (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.
What is the SMILES notation for (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The canonical SMILES for (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](O[C@@H]2C[C@]3(O)O[C@H](C[C@H](OC)/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@H]3C)[C@H]2C)O[C@H]1C.
What is the InChIKey of (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The InChIKey is PEEGMFDJRIRCQO-QKXGXKBHSA-N. The full InChI is InChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,28+,29+/m1/s1.
What are the key properties of (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
(1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one has a molecular weight of 633.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7E,9S,11R,12S,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is sourced from PubChem (CID 11456401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).