[(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate

C47H64O14 — CID 131989680

About [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate

[(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate (PubChem CID 131989680) has the molecular formula C47H64O14 and a molecular weight of 853.01 g/mol. Its IUPAC name is [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate
• PubChem CID: 131989680
• Molecular Formula: C47H64O14
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.43
• IUPAC Name: [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate
• SMILES: C=CCC1O[C@@H]2[C@H]3O[C@@H]4C[C@@](CCC5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(CC7O[C@H](C[C@H](O)CO)[C@H](OC)C7CC(=O)OC)O6)O5)(O[C@H]24)O[C@H]3[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C47H64O14/c1-7-11-34-41(59-46(51)28-12-9-8-10-13-28)45-44-43(57-34)42-38(58-44)23-47(60-42,61-45)17-16-31-19-26(3)33(54-31)15-14-30-18-25(2)27(4)35(55-30)22-36-32(21-39(50)52-5)40(53-6)37(56-36)20-29(49)24-48/h7-10,12-13,25,29-38,40-45,48-49H,1,3-4,11,14-24H2,2,5-6H3/t25-,29+,30+,31?,32?,33?,34?,35?,36?,37-,38-,40-,41+,42+,43+,44-,45+,47+/m1/s1
• InChIKey: OVRNAERNLIYVBQ-YZCXXMMISA-N
• XLogP: 4.93
• TPSA: 166.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate?

The IUPAC name of [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate (CID 131989680) is [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate.

What is the SMILES notation for [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate?

The canonical SMILES for [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate is C=CCC1O[C@@H]2[C@H]3O[C@@H]4C[C@@](CCC5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(CC7O[C@H](C[C@H](O)CO)[C@H](OC)C7CC(=O)OC)O6)O5)(O[C@H]24)O[C@H]3[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate?

The InChIKey is OVRNAERNLIYVBQ-YZCXXMMISA-N. The full InChI is InChI=1S/C47H64O14/c1-7-11-34-41(59-46(51)28-12-9-8-10-13-28)45-44-43(57-34)42-38(58-44)23-47(60-42,61-45)17-16-31-19-26(3)33(54-31)15-14-30-18-25(2)27(4)35(55-30)22-36-32(21-39(50)52-5)40(53-6)37(56-36)20-29(49)24-48/h7-10,12-13,25,29-38,40-45,48-49H,1,3-4,11,14-24H2,2,5-6H3/t25-,29+,30+,31?,32?,33?,34?,35?,36?,37-,38-,40-,41+,42+,43+,44-,45+,47+/m1/s1.

What are the key properties of [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate?

[(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate has a molecular weight of 853.01 g/mol, XLogP of 4.93, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate is sourced from PubChem (CID 131989680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).