[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate

C66H106O30 — CID 162833711

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate (PubChem CID 162833711) has the molecular formula C66H106O30 and a molecular weight of 1379.54 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• PubChem CID: 162833711
• Molecular Formula: C66H106O30
• Molecular Weight: 1379.54 g/mol
• Exact Mass: 1378.68
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• SMILES: C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](C)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O
• InChI: InChI=1S/C66H106O30/c1-25-13-18-66(60(83)96-59-51(45(79)41(75)33(23-69)90-59)94-54-46(80)42(76)38(72)27(3)86-54)20-19-63(8)29(53(66)65(25,10)84)11-12-35-62(7)16-15-36(61(5,6)34(62)14-17-64(35,63)9)91-57-52(95-55-47(81)43(77)39(73)28(4)87-55)50(30(70)24-85-57)93-58-49(26(2)37(71)31(21-67)89-58)92-56-48(82)44(78)40(74)32(22-68)88-56/h11,26-28,30-59,67-82,84H,1,12-24H2,2-10H3/t26-,27-,28-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56-,57+,58-,59-,62-,63+,64+,65+,66-/m0/s1
• InChIKey: BLAOVFXYEWALKG-LLPMJQKYSA-N
• XLogP: -3.53
• TPSA: 471.74 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.54
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate (CID 162833711) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate is C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](C)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

The InChIKey is BLAOVFXYEWALKG-LLPMJQKYSA-N. The full InChI is InChI=1S/C66H106O30/c1-25-13-18-66(60(83)96-59-51(45(79)41(75)33(23-69)90-59)94-54-46(80)42(76)38(72)27(3)86-54)20-19-63(8)29(53(66)65(25,10)84)11-12-35-62(7)16-15-36(61(5,6)34(62)14-17-64(35,63)9)91-57-52(95-55-47(81)43(77)39(73)28(4)87-55)50(30(70)24-85-57)93-58-49(26(2)37(71)31(21-67)89-58)92-56-48(82)44(78)40(74)32(22-68)88-56/h11,26-28,30-59,67-82,84H,1,12-24H2,2-10H3/t26-,27-,28-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,55-,56-,57+,58-,59-,62-,63+,64+,65+,66-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate has a molecular weight of 1379.54 g/mol, XLogP of -3.53, 15 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate is sourced from PubChem (CID 162833711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).