3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C69H104O35 — CID 162802652

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 162802652) has the molecular formula C69H104O35 and a molecular weight of 1493.56 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 162802652
• Molecular Formula: C69H104O35
• Molecular Weight: 1493.56 g/mol
• Exact Mass: 1492.64
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]4O)CC3OC2C2CCC(O)C(O[C@@H]3O[C@H](COC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H](O)[C@H]3O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C69H104O35/c70-34-11-1-30(2-12-34)7-18-49(76)92-26-44-53(80)57(84)61(88)66(101-44)96-36-15-5-32(6-16-36)9-20-51(78)94-28-46-55(82)59(86)63(90)68(103-46)99-42-21-33(10-17-39(42)72)65-43(100-69-64(91)60(87)56(83)47(104-69)29-95-52(79)25-48(74)75)24-38-40(73)22-37(23-41(38)98-65)97-67-62(89)58(85)54(81)45(102-67)27-93-50(77)19-8-31-3-13-35(71)14-4-31/h7-9,18-20,30-47,53-73,80-91H,1-6,10-17,21-29H2,(H,74,75)/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,65?,66-,67-,68-,69-/m1/s1
• InChIKey: CVPLVKNAIWCIIX-GVJRTIHXSA-N
• XLogP: -4.54
• TPSA: 549.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.56
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 162802652) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]4O)CC3OC2C2CCC(O)C(O[C@@H]3O[C@H](COC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H](O)[C@H]3O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is CVPLVKNAIWCIIX-GVJRTIHXSA-N. The full InChI is InChI=1S/C69H104O35/c70-34-11-1-30(2-12-34)7-18-49(76)92-26-44-53(80)57(84)61(88)66(101-44)96-36-15-5-32(6-16-36)9-20-51(78)94-28-46-55(82)59(86)63(90)68(103-46)99-42-21-33(10-17-39(42)72)65-43(100-69-64(91)60(87)56(83)47(104-69)29-95-52(79)25-48(74)75)24-38-40(73)22-37(23-41(38)98-65)97-67-62(89)58(85)54(81)45(102-67)27-93-50(77)19-8-31-3-13-35(71)14-4-31/h7-9,18-20,30-47,53-73,80-91H,1-6,10-17,21-29H2,(H,74,75)/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,65?,66-,67-,68-,69-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 1493.56 g/mol, XLogP of -4.54, 25 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]prop-2-enoyloxymethyl]oxan-2-yl]oxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162802652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).