[(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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

C70H116N2O26 — CID 160846085

About [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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 160846085) has the molecular formula C70H116N2O26 and a molecular weight of 1401.69 g/mol. Its IUPAC name is [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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: 160846085
• Molecular Formula: C70H116N2O26
• Molecular Weight: 1401.69 g/mol
• Exact Mass: 1400.78
• IUPAC Name: [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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](C)[C@H](C[C@H](O)CC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)C[C@H]3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O)NC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC
• InChI: InChI=1S/C70H116N2O26/c1-12-32(3)39(71-48(81)25-36(77)23-41(33(4)13-2)93-62-56(88)52(84)43(29-74)95-62)22-35(76)24-49(82)72-50-42(28-73)94-63(59(53(50)85)97-61-57(89)54(86)58(34(5)92-61)96-60-55(87)51(83)40(78)30-91-60)98-64(90)70-21-20-65(6,7)26-38(70)37-14-15-45-66(8)18-17-46(79)67(9,31-75)44(66)16-19-68(45,10)69(37,11)27-47(70)80/h14,31-36,38-47,50-63,73-74,76-80,83-89H,12-13,15-30H2,1-11H3,(H,71,81)(H,72,82)/t32-,33-,34?,35-,36-,38?,39-,40+,41-,42?,43-,44+,45?,46-,47+,50-,51?,52?,53?,54?,55?,56?,57?,58-,59?,60-,61-,62+,63-,66?,67?,68-,69+,70+/m0/s1
• InChIKey: SIQWBHFLNZUBAR-FYAUJICUSA-N
• XLogP: -0.24
• TPSA: 449.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.69
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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 160846085) is [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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](C)[C@H](C[C@H](O)CC(=O)N[C@H]1C(CO)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)C[C@H]3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O)NC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)C(O)C1O)[C@@H](C)CC.

What is the InChIKey of [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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 SIQWBHFLNZUBAR-FYAUJICUSA-N. The full InChI is InChI=1S/C70H116N2O26/c1-12-32(3)39(71-48(81)25-36(77)23-41(33(4)13-2)93-62-56(88)52(84)43(29-74)95-62)22-35(76)24-49(82)72-50-42(28-73)94-63(59(53(50)85)97-61-57(89)54(86)58(34(5)92-61)96-60-55(87)51(83)40(78)30-91-60)98-64(90)70-21-20-65(6,7)26-38(70)37-14-15-45-66(8)18-17-46(79)67(9,31-75)44(66)16-19-68(45,10)69(37,11)27-47(70)80/h14,31-36,38-47,50-63,73-74,76-80,83-89H,12-13,15-30H2,1-11H3,(H,71,81)(H,72,82)/t32-,33-,34?,35-,36-,38?,39-,40+,41-,42?,43-,44+,45?,46-,47+,50-,51?,52?,53?,54?,55?,56?,57?,58-,59?,60-,61-,62+,63-,66?,67?,68-,69+,70+/m0/s1.

What are the key properties of [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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 1401.69 g/mol, XLogP of -0.24, 25 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,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 160846085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).