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

C71H118N2O25 — CID 165040911

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

[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 165040911) has the molecular formula C71H118N2O25 and a molecular weight of 1399.71 g/mol. Its IUPAC name is [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 165040911
• Molecular Formula: C71H118N2O25
• Molecular Weight: 1399.71 g/mol
• Exact Mass: 1398.80
• IUPAC Name: [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC[C@@H]1OCC(O)(O[C@@H](C[C@H](O)CC(=O)N[C@@H](C[C@H](O)CC(=O)N[C@H]2C(CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O)[C@](C)(C=O)C6CCC5(C)[C@]3(C)C[C@H]4O)C(O[C@@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C2O)[C@@H](C)CC)[C@@H](C)CC)C1O
• InChI: InChI=1S/C71H118N2O25/c1-13-34(4)41(72-50(81)27-38(77)25-44(35(5)14-2)98-71(90)33-92-43(15-3)60(71)88)24-37(76)26-51(82)73-52-45(30-74)94-63(59(54(52)84)96-62-57(87)55(85)58(36(6)93-62)95-61-56(86)53(83)42(78)31-91-61)97-64(89)70-23-22-65(7,8)28-40(70)39-16-17-47-66(9)20-19-48(79)67(10,32-75)46(66)18-21-68(47,11)69(39,12)29-49(70)80/h16,32,34-38,40-49,52-63,74,76-80,83-88,90H,13-15,17-31,33H2,1-12H3,(H,72,81)(H,73,82)/t34-,35-,36+,37-,38-,40?,41-,42+,43-,44-,45?,46?,47?,48-,49+,52-,53?,54?,55?,56?,57?,58-,59?,60?,61-,62-,63-,66?,67+,68?,69+,70+,71?/m0/s1
• InChIKey: VZRNIRHKPMBDSR-QIGIVQCPSA-N
• XLogP: 1.18
• TPSA: 429.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.71
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 165040911) is [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC[C@@H]1OCC(O)(O[C@@H](C[C@H](O)CC(=O)N[C@@H](C[C@H](O)CC(=O)N[C@H]2C(CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5C6(C)CC[C@H](O)[C@](C)(C=O)C6CCC5(C)[C@]3(C)C[C@H]4O)C(O[C@@H]3O[C@H](C)[C@H](O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C2O)[C@@H](C)CC)[C@@H](C)CC)C1O.

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

The InChIKey is VZRNIRHKPMBDSR-QIGIVQCPSA-N. The full InChI is InChI=1S/C71H118N2O25/c1-13-34(4)41(72-50(81)27-38(77)25-44(35(5)14-2)98-71(90)33-92-43(15-3)60(71)88)24-37(76)26-51(82)73-52-45(30-74)94-63(59(54(52)84)96-62-57(87)55(85)58(36(6)93-62)95-61-56(86)53(83)42(78)31-91-61)97-64(89)70-23-22-65(7,8)28-40(70)39-16-17-47-66(9)20-19-48(79)67(10,32-75)46(66)18-21-68(47,11)69(39,12)29-49(70)80/h16,32,34-38,40-49,52-63,74,76-80,83-88,90H,13-15,17-31,33H2,1-12H3,(H,72,81)(H,73,82)/t34-,35-,36+,37-,38-,40?,41-,42+,43-,44-,45?,46?,47?,48-,49+,52-,53?,54?,55?,56?,57?,58-,59?,60?,61-,62-,63-,66?,67+,68?,69+,70+,71?/m0/s1.

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

[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1399.71 g/mol, XLogP of 1.18, 25 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 165040911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).