(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione

C36H62O32 — CID 141154253

About (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione

(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione (PubChem CID 141154253) has the molecular formula C36H62O32 and a molecular weight of 1006.86 g/mol. Its IUPAC name is (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
• PubChem CID: 141154253
• Molecular Formula: C36H62O32
• Molecular Weight: 1006.86 g/mol
• Exact Mass: 1006.32
• IUPAC Name: (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
• SMILES: O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C36H62O32/c37-1-9-15(43)21(49)29(57)35(65-9)63-5-11-17(45)23(51)31(59)33(67-11)61-3-7(39)13(41)19(47)25(53)27(55)28(56)26(54)20(48)14(42)8(40)4-62-34-32(60)24(52)18(46)12(68-34)6-64-36-30(58)22(50)16(44)10(2-38)66-36/h7-26,29-54,57-60H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16?,17-,18-,19+,20+,21?,22?,23+,24+,25-,26-,29?,30?,31?,32?,33+,34+,35+,36+/m1/s1
• InChIKey: DZRKJRDNVSNAIF-SLSQDDSOSA-N
• XLogP: -15.71
• TPSA: 553.04 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.86
LogP ≤ 5	-15.71
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione?

The IUPAC name of (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione (CID 141154253) is (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione.

What is the SMILES notation for (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione?

The canonical SMILES for (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione is O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione?

The InChIKey is DZRKJRDNVSNAIF-SLSQDDSOSA-N. The full InChI is InChI=1S/C36H62O32/c37-1-9-15(43)21(49)29(57)35(65-9)63-5-11-17(45)23(51)31(59)33(67-11)61-3-7(39)13(41)19(47)25(53)27(55)28(56)26(54)20(48)14(42)8(40)4-62-34-32(60)24(52)18(46)12(68-34)6-64-36-30(58)22(50)16(44)10(2-38)66-36/h7-26,29-54,57-60H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16?,17-,18-,19+,20+,21?,22?,23+,24+,25-,26-,29?,30?,31?,32?,33+,34+,35+,36+/m1/s1.

What are the key properties of (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione?

(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione has a molecular weight of 1006.86 g/mol, XLogP of -15.71, 23 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione is sourced from PubChem (CID 141154253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).