[(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate

C43H74O15 — CID 176525427

About [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate

[(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate (PubChem CID 176525427) has the molecular formula C43H74O15 and a molecular weight of 831.05 g/mol. Its IUPAC name is [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate
• PubChem CID: 176525427
• Molecular Formula: C43H74O15
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.50
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate
• SMILES: CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@H]3C[C@]3(O)O[C@H]([C@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1C
• InChI: InChI=1S/C43H74O15/c1-20-17-41(12,48)38(47)26(7)35(54-29(10)45)25(6)36(22(3)27(8)44)58-43(49)18-31(43)37(24(5)34(20)57-40-23(4)32(50-14)16-21(2)52-40)56-33-19-42(13,51-15)39(28(9)53-33)55-30(11)46/h20-28,31-37,39-40,44,48-49H,16-19H2,1-15H3/t20-,21+,22+,23+,24+,25+,26+,27+,28-,31+,32-,33-,34-,35-,36+,37-,39+,40-,41-,42+,43-/m0/s1
• InChIKey: QCAFVBHAJAJQKT-SHZHTPDUSA-N
• XLogP: 4.32
• TPSA: 194.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate?

The IUPAC name of [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate (CID 176525427) is [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate.

What is the SMILES notation for [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate?

The canonical SMILES for [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate is CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@H]3C[C@]3(O)O[C@H]([C@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1C.

What is the InChIKey of [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate?

The InChIKey is QCAFVBHAJAJQKT-SHZHTPDUSA-N. The full InChI is InChI=1S/C43H74O15/c1-20-17-41(12,48)38(47)26(7)35(54-29(10)45)25(6)36(22(3)27(8)44)58-43(49)18-31(43)37(24(5)34(20)57-40-23(4)32(50-14)16-21(2)52-40)56-33-19-42(13,51-15)39(28(9)53-33)55-30(11)46/h20-28,31-37,39-40,44,48-49H,16-19H2,1-15H3/t20-,21+,22+,23+,24+,25+,26+,27+,28-,31+,32-,33-,34-,35-,36+,37-,39+,40-,41-,42+,43-/m0/s1.

What are the key properties of [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate?

[(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate has a molecular weight of 831.05 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate is sourced from PubChem (CID 176525427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).