(1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

C44H72O13 — CID 6474935

About (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

(1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (PubChem CID 6474935) has the molecular formula C44H72O13 and a molecular weight of 809.05 g/mol. Its IUPAC name is (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.

Molecular Properties

• Compound Name: (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
• PubChem CID: 6474935
• Molecular Formula: C44H72O13
• Molecular Weight: 809.05 g/mol
• Exact Mass: 808.50
• IUPAC Name: (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
• SMILES: CCCCC[C@@H]1OCO[C@@]2(C)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)[C@@H](C)O3)[C@@H](OC)/C=C/C=C(\C)C[C@H]1[C@@H]2O
• InChI: InChI=1S/C44H72O13/c1-11-12-13-16-34-32-20-25(2)15-14-17-35(51-10)41(56-37(46)19-18-26(3)22-43(9,42(32)49)53-24-52-34)28(5)39(47)29(6)44(50)23-36(27(4)30(7)57-44)55-38-21-33(45)40(48)31(8)54-38/h14-15,17-19,22,27-36,38-42,45,47-50H,11-13,16,20-21,23-24H2,1-10H3/b17-14+,19-18+,25-15+,26-22+/t27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,38+,39-,40-,41-,42+,43+,44-/m1/s1
• InChIKey: AUNKVZMKKDTMQP-AGCNVFKOSA-N
• XLogP: 5.02
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?

The IUPAC name of (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (CID 6474935) is (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.

What is the SMILES notation for (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?

The canonical SMILES for (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is CCCCC[C@@H]1OCO[C@@]2(C)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)[C@@H](C)O3)[C@@H](OC)/C=C/C=C(\C)C[C@H]1[C@@H]2O.

What is the InChIKey of (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?

The InChIKey is AUNKVZMKKDTMQP-AGCNVFKOSA-N. The full InChI is InChI=1S/C44H72O13/c1-11-12-13-16-34-32-20-25(2)15-14-17-35(51-10)41(56-37(46)19-18-26(3)22-43(9,42(32)49)53-24-52-34)28(5)39(47)29(6)44(50)23-36(27(4)30(7)57-44)55-38-21-33(45)40(48)31(8)54-38/h14-15,17-19,22,27-36,38-42,45,47-50H,11-13,16,20-21,23-24H2,1-10H3/b17-14+,19-18+,25-15+,26-22+/t27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,38+,39-,40-,41-,42+,43+,44-/m1/s1.

What are the key properties of (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?

(1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one has a molecular weight of 809.05 g/mol, XLogP of 5.02, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2E,4E,8R,9S,10E,12E,15S,16S,20S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is sourced from PubChem (CID 6474935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).