[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

C47H76O19 — CID 162883481

About [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (PubChem CID 162883481) has the molecular formula C47H76O19 and a molecular weight of 945.11 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• PubChem CID: 162883481
• Molecular Formula: C47H76O19
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.50
• IUPAC Name: [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• SMILES: C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)CC[C@@]5(CO)[C@@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21H2,1-6H3/t22-,25+,26-,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40+,42-,43-,44+,45+,46-,47-/m0/s1
• InChIKey: WARVCCYDDIXGPS-HSCLFDQSSA-N
• XLogP: -1.72
• TPSA: 326.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The IUPAC name of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (CID 162883481) is [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

What is the SMILES notation for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The canonical SMILES for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)CC[C@@]5(CO)[C@@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The InChIKey is WARVCCYDDIXGPS-HSCLFDQSSA-N. The full InChI is InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21H2,1-6H3/t22-,25+,26-,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40+,42-,43-,44+,45+,46-,47-/m0/s1.

What are the key properties of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate has a molecular weight of 945.11 g/mol, XLogP of -1.72, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2S,4aR,5S,6aR,6aR,6bR,8aR,9S,10R,12aS)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 162883481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).