(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H80O18 — CID 162838379

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162838379) has the molecular formula C48H80O18 and a molecular weight of 945.15 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162838379
• Molecular Formula: C48H80O18
• Molecular Weight: 945.15 g/mol
• Exact Mass: 944.53
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(CC[C@@]1(O)C[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H80O18/c1-21(20-62-30-13-24(17-49)35(53)39(57)36(30)54)9-12-48(61)16-23-5-8-28-27-7-6-25-14-26(10-11-46(25,3)29(27)15-33(52)47(28,4)34(23)22(48)2)63-45-43(41(59)38(56)32(19-51)65-45)66-44-42(60)40(58)37(55)31(18-50)64-44/h22-45,49-61H,1,5-20H2,2-4H3/t22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,48+/m0/s1
• InChIKey: SDYGHRGIMGBNSD-JKBQJNGASA-N
• XLogP: -1.17
• TPSA: 309.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.15
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	13
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,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162838379) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(CC[C@@]1(O)C[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SDYGHRGIMGBNSD-JKBQJNGASA-N. The full InChI is InChI=1S/C48H80O18/c1-21(20-62-30-13-24(17-49)35(53)39(57)36(30)54)9-12-48(61)16-23-5-8-28-27-7-6-25-14-26(10-11-46(25,3)29(27)15-33(52)47(28,4)34(23)22(48)2)63-45-43(41(59)38(56)32(19-51)65-45)66-44-42(60)40(58)37(55)31(18-50)64-44/h22-45,49-61H,1,5-20H2,2-4H3/t22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,48+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 945.15 g/mol, XLogP of -1.17, 13 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,3aS,5aR,5bR,7aR,9R,11aS,11bS,13R,13aS,13bR)-2,13-dihydroxy-1,11a,13a-trimethyl-2-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]but-3-enyl]-1,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162838379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).