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

C30H44BrNO11 — CID 10372336

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

[(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate (PubChem CID 10372336) has the molecular formula C30H44BrNO11 and a molecular weight of 674.58 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate
• PubChem CID: 10372336
• Molecular Formula: C30H44BrNO11
• Molecular Weight: 674.58 g/mol
• Exact Mass: 673.21
• IUPAC Name: [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate
• SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](OC)[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(C)=C/C(=O)C3(C)C)O[C@H]1C
• InChI: InChI=1S/C30H44BrNO11/c1-16-12-19(10-8-9-11-31)40-26(34)17(2)30(36)15-20(14-22(43-30)29(4,5)21(33)13-16)41-27-25(38-7)24(42-28(32)35)23(37-6)18(3)39-27/h8-11,13,17-20,22-25,27,36H,12,14-15H2,1-7H3,(H2,32,35)/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23+,24-,25-,27+,30+/m1/s1
• InChIKey: WLCFFJMAWFMKPH-GDYBYUFISA-N
• XLogP: 3.44
• TPSA: 162.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate?

The IUPAC name of [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate (CID 10372336) is [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](OC)[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(C)=C/C(=O)C3(C)C)O[C@H]1C.

What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate?

The InChIKey is WLCFFJMAWFMKPH-GDYBYUFISA-N. The full InChI is InChI=1S/C30H44BrNO11/c1-16-12-19(10-8-9-11-31)40-26(34)17(2)30(36)15-20(14-22(43-30)29(4,5)21(33)13-16)41-27-25(38-7)24(42-28(32)35)23(37-6)18(3)39-27/h8-11,13,17-20,22-25,27,36H,12,14-15H2,1-7H3,(H2,32,35)/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23+,24-,25-,27+,30+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate?

[(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate has a molecular weight of 674.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate is sourced from PubChem (CID 10372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).