(2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C47H74O17 — CID 124905078

About (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 124905078) has the molecular formula C47H74O17 and a molecular weight of 911.09 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 124905078
• Molecular Formula: C47H74O17
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.49
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@]6(C)[C@@H]5C(=O)CC5=C7CC(C)(C)C[C@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H74O17/c1-20-28(51)30(53)33(56)39(60-20)63-35-29(52)24(49)19-59-40(35)64-36-32(55)31(54)34(38(57)58)62-41(36)61-27-11-12-45(7)25(43(27,4)5)10-13-47(9)37(45)23(48)16-21-22-17-42(2,3)18-26(50)44(22,6)14-15-46(21,47)8/h20,24-37,39-41,49-56H,10-19H2,1-9H3,(H,57,58)/t20-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,39+,40-,41+,44-,45+,46-,47-/m1/s1
• InChIKey: KHQMXKRETWUVJU-LBBMTKPLSA-N
• XLogP: 1.69
• TPSA: 271.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 124905078) is (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is C[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@]6(C)[C@@H]5C(=O)CC5=C7CC(C)(C)C[C@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is KHQMXKRETWUVJU-LBBMTKPLSA-N. The full InChI is InChI=1S/C47H74O17/c1-20-28(51)30(53)33(56)39(60-20)63-35-29(52)24(49)19-59-40(35)64-36-32(55)31(54)34(38(57)58)62-41(36)61-27-11-12-45(7)25(43(27,4)5)10-13-47(9)37(45)23(48)16-21-22-17-42(2,3)18-26(50)44(22,6)14-15-46(21,47)8/h20,24-37,39-41,49-56H,10-19H2,1-9H3,(H,57,58)/t20-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,39+,40-,41+,44-,45+,46-,47-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 911.09 g/mol, XLogP of 1.69, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 124905078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).