[(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C72H105NO23 — CID 165382358

About [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 165382358) has the molecular formula C72H105NO23 and a molecular weight of 1352.62 g/mol. Its IUPAC name is [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 165382358
• Molecular Formula: C72H105NO23
• Molecular Weight: 1352.62 g/mol
• Exact Mass: 1351.71
• IUPAC Name: [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1O[C@@H](OC2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O[C@@H]7OC(C(=O)NCCCCCCCCc8ccc(Oc9ccccc9)cc8)[C@@H](O)[C@H](O)C7O)[C@](C)(C=O)[C@@H]6CCC5(C)[C@]3(C)CC4O)OC[C@H](O)[C@H]2O)C(O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C72H105NO23/c1-38-58(93-62-55(83)50(78)44(75)35-88-62)54(82)57(85)63(90-38)95-60-51(79)45(76)36-89-65(60)96-66(87)72-31-30-67(2,3)33-43(72)42-24-25-47-68(4)28-27-49(69(5,37-74)46(68)26-29-70(47,6)71(42,7)34-48(72)77)92-64-56(84)52(80)53(81)59(94-64)61(86)73-32-16-11-9-8-10-13-17-39-20-22-41(23-21-39)91-40-18-14-12-15-19-40/h12,14-15,18-24,37-38,43-60,62-65,75-85H,8-11,13,16-17,25-36H2,1-7H3,(H,73,86)/t38?,43?,44-,45+,46-,47?,48?,49+,50+,51-,52+,53+,54-,55?,56?,57?,58+,59?,60?,62+,63+,64-,65-,68?,69-,70?,71-,72-/m1/s1
• InChIKey: OJCWFUFGUFGWPS-KVEMNZGBSA-N
• XLogP: 3.92
• TPSA: 368.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 165382358) is [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1O[C@@H](OC2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O[C@@H]7OC(C(=O)NCCCCCCCCc8ccc(Oc9ccccc9)cc8)[C@@H](O)[C@H](O)C7O)[C@](C)(C=O)[C@@H]6CCC5(C)[C@]3(C)CC4O)OC[C@H](O)[C@H]2O)C(O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is OJCWFUFGUFGWPS-KVEMNZGBSA-N. The full InChI is InChI=1S/C72H105NO23/c1-38-58(93-62-55(83)50(78)44(75)35-88-62)54(82)57(85)63(90-38)95-60-51(79)45(76)36-89-65(60)96-66(87)72-31-30-67(2,3)33-43(72)42-24-25-47-68(4)28-27-49(69(5,37-74)46(68)26-29-70(47,6)71(42,7)34-48(72)77)92-64-56(84)52(80)53(81)59(94-64)61(86)73-32-16-11-9-8-10-13-17-39-20-22-41(23-21-39)91-40-18-14-12-15-19-40/h12,14-15,18-24,37-38,43-60,62-65,75-85H,8-11,13,16-17,25-36H2,1-7H3,(H,73,86)/t38?,43?,44-,45+,46-,47?,48?,49+,50+,51-,52+,53+,54-,55?,56?,57?,58+,59?,60?,62+,63+,64-,65-,68?,69-,70?,71-,72-/m1/s1.

What are the key properties of [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1352.62 g/mol, XLogP of 3.92, 21 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-3-[(2S,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,4S,5S)-3,4,5-trihydroxy-6-[8-(4-phenoxyphenyl)octylcarbamoyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 165382358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).