(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C47H80O17 — CID 163030066

About (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163030066) has the molecular formula C47H80O17 and a molecular weight of 917.14 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163030066
• Molecular Formula: C47H80O17
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.54
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C47H80O17/c1-42(2)26-12-16-46(7)27(44(26,5)15-13-29(42)62-39-35(56)31(52)23(51)20-59-39)9-10-28-45(6)14-11-21(30(45)22(50)17-47(28,46)8)43(3,4)64-41-37(58)34(55)38(25(19-49)61-41)63-40-36(57)33(54)32(53)24(18-48)60-40/h21-41,48-58H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1
• InChIKey: DETMLMKPOGLPGK-DNXSHBJMSA-N
• XLogP: 0.30
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163030066) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]21C.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DETMLMKPOGLPGK-DNXSHBJMSA-N. The full InChI is InChI=1S/C47H80O17/c1-42(2)26-12-16-46(7)27(44(26,5)15-13-29(42)62-39-35(56)31(52)23(51)20-59-39)9-10-28-45(6)14-11-21(30(45)22(50)17-47(28,46)8)43(3,4)64-41-37(58)34(55)38(25(19-49)61-41)63-40-36(57)33(54)32(53)24(18-48)60-40/h21-41,48-58H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 917.14 g/mol, XLogP of 0.30, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).