[9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate

C67H72O26 — CID 134570608

About [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate

[9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate (PubChem CID 134570608) has the molecular formula C67H72O26 and a molecular weight of 1293.29 g/mol. Its IUPAC name is [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate
• PubChem CID: 134570608
• Molecular Formula: C67H72O26
• Molecular Weight: 1293.29 g/mol
• Exact Mass: 1292.43
• IUPAC Name: [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate
• SMILES: CC(=O)OCC1(COC(C)=O)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](OCO[C@H]4[C@H](O)[C@H](O)[C@@H](C#Cc5ccc6c(c5)C(CO)(CO)c5cc(C#C[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)ccc5-6)O[C@@H]4CO)[C@H](O)[C@@H]3O)cc21
• InChI: InChI=1S/C67H72O26/c1-32(74)86-29-67(30-87-33(2)75)44-21-36(8-16-47-55(77)61(83)59(81)51(24-69)91-47)5-13-40(44)41-14-6-37(22-45(41)67)10-18-49-57(79)63(85)65(53(26-71)93-49)89-31-88-64-52(25-70)92-48(56(78)62(64)84)17-9-35-4-12-39-38-11-3-34(19-42(38)66(27-72,28-73)43(39)20-35)7-15-46-54(76)60(82)58(80)50(23-68)90-46/h3-6,11-14,19-22,46-65,68-73,76-85H,23-31H2,1-2H3/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m1/s1
• InChIKey: RUHRMKDONHXIDU-FGUVUCFSSA-N
• XLogP: -5.19
• TPSA: 431.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.29
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate?

The IUPAC name of [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate (CID 134570608) is [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate.

What is the SMILES notation for [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate?

The canonical SMILES for [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](OCO[C@H]4[C@H](O)[C@H](O)[C@@H](C#Cc5ccc6c(c5)C(CO)(CO)c5cc(C#C[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)ccc5-6)O[C@@H]4CO)[C@H](O)[C@@H]3O)cc21.

What is the InChIKey of [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate?

The InChIKey is RUHRMKDONHXIDU-FGUVUCFSSA-N. The full InChI is InChI=1S/C67H72O26/c1-32(74)86-29-67(30-87-33(2)75)44-21-36(8-16-47-55(77)61(83)59(81)51(24-69)91-47)5-13-40(44)41-14-6-37(22-45(41)67)10-18-49-57(79)63(85)65(53(26-71)93-49)89-31-88-64-52(25-70)92-48(56(78)62(64)84)17-9-35-4-12-39-38-11-3-34(19-42(38)66(27-72,28-73)43(39)20-35)7-15-46-54(76)60(82)58(80)50(23-68)90-46/h3-6,11-14,19-22,46-65,68-73,76-85H,23-31H2,1-2H3/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m1/s1.

What are the key properties of [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate?

[9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate has a molecular weight of 1293.29 g/mol, XLogP of -5.19, 14 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(acetyloxymethyl)-2-[2-[(2R,3S,4R,5S,6R)-5-[[(2R,3S,4R,5S,6R)-6-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]methyl acetate is sourced from PubChem (CID 134570608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).