[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C65H106O32 — CID 163102141

About [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163102141) has the molecular formula C65H106O32 and a molecular weight of 1399.53 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163102141
• Molecular Formula: C65H106O32
• Molecular Weight: 1399.53 g/mol
• Exact Mass: 1398.67
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)C[C@H]4C4=CC[C@H]6[C@]7(C)CC[C@H](O[C@H]8OC[C@H](O)[C@@H](O[C@H]9O[C@@H](CO)[C@H](O)[C@@H](O)C9O)[C@@H]8O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)C(C)(C)[C@@H]7CC[C@]6(C)[C@]4(C)C[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C65H106O32/c1-24-36(71)40(75)45(80)54(88-24)95-51-30(21-68)91-53(49(84)44(51)79)87-23-31-39(74)43(78)48(83)57(92-31)97-59(85)65-16-15-60(2,3)17-26(65)25-9-10-33-62(6)13-12-35(61(4,5)32(62)11-14-63(33,7)64(25,8)18-34(65)70)93-58-52(96-56-47(82)42(77)38(73)29(20-67)90-56)50(27(69)22-86-58)94-55-46(81)41(76)37(72)28(19-66)89-55/h9,24,26-58,66-84H,10-23H2,1-8H3/t24-,26-,27-,28-,29-,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+,62+,63-,64+,65-/m0/s1
• InChIKey: RBMNELLBQJRANQ-IGVPCPLASA-N
• XLogP: -5.75
• TPSA: 512.20 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.53
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

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)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163102141) is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)C[C@H]4C4=CC[C@H]6[C@]7(C)CC[C@H](O[C@H]8OC[C@H](O)[C@@H](O[C@H]9O[C@@H](CO)[C@H](O)[C@@H](O)C9O)[C@@H]8O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)C(C)(C)[C@@H]7CC[C@]6(C)[C@]4(C)C[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is RBMNELLBQJRANQ-IGVPCPLASA-N. The full InChI is InChI=1S/C65H106O32/c1-24-36(71)40(75)45(80)54(88-24)95-51-30(21-68)91-53(49(84)44(51)79)87-23-31-39(74)43(78)48(83)57(92-31)97-59(85)65-16-15-60(2,3)17-26(65)25-9-10-33-62(6)13-12-35(61(4,5)32(62)11-14-63(33,7)64(25,8)18-34(65)70)93-58-52(96-56-47(82)42(77)38(73)29(20-67)90-56)50(27(69)22-86-58)94-55-46(81)41(76)37(72)28(19-66)89-55/h9,24,26-58,66-84H,10-23H2,1-8H3/t24-,26-,27-,28-,29-,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+,62+,63-,64+,65-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1399.53 g/mol, XLogP of -5.75, 16 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-5-hydroxy-10-[(2R,3S,4R,5S)-5-hydroxy-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163102141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).