(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C48H76O19 — CID 163026208

About (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 163026208) has the molecular formula C48H76O19 and a molecular weight of 957.12 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163026208
• Molecular Formula: C48H76O19
• Molecular Weight: 957.12 g/mol
• Exact Mass: 956.50
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C48H76O19/c1-20(2)21-10-15-48(43(61)67-41-36(58)32(54)30(52)24(19-50)63-41)17-16-46(6)22(28(21)48)8-9-26-45(5)13-12-27(44(3,4)25(45)11-14-47(26,46)7)64-42-38(34(56)33(55)37(65-42)39(59)60)66-40-35(57)31(53)29(51)23(18-49)62-40/h21-38,40-42,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,40-,41-,42+,45-,46+,47+,48-/m0/s1
• InChIKey: TUJWKSZYJZQHGQ-ATCXYFTASA-N
• XLogP: 0.09
• TPSA: 312.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.12
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 163026208) is (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is TUJWKSZYJZQHGQ-ATCXYFTASA-N. The full InChI is InChI=1S/C48H76O19/c1-20(2)21-10-15-48(43(61)67-41-36(58)32(54)30(52)24(19-50)63-41)17-16-46(6)22(28(21)48)8-9-26-45(5)13-12-27(44(3,4)25(45)11-14-47(26,46)7)64-42-38(34(56)33(55)37(65-42)39(59)60)66-40-35(57)31(53)29(51)23(18-49)62-40/h21-38,40-42,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,40-,41-,42+,45-,46+,47+,48-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 957.12 g/mol, XLogP of 0.09, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).