(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C51H86O22 — CID 171345017

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171345017) has the molecular formula C51H86O22 and a molecular weight of 1051.23 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 171345017
• Molecular Formula: C51H86O22
• Molecular Weight: 1051.23 g/mol
• Exact Mass: 1050.56
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1[C@H](O[C@H]1O[C@@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3CC[C@]12C
• InChI: InChI=1S/C51H86O22/c1-22(2)8-7-12-51(6,65)25-11-15-50(5)32(25)26(68-45-41(63)38(60)36(58)30(72-45)21-66-44-40(62)35(57)29(20-54)69-44)17-31-48(3)13-10-24(16-23(48)9-14-49(31,50)4)67-47-43(39(61)34(56)28(19-53)71-47)73-46-42(64)37(59)33(55)27(18-52)70-46/h8,23-47,52-65H,7,9-21H2,1-6H3/t23-,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-,49+,50+,51-/m0/s1
• InChIKey: QVTXRLNFZONMBZ-IGWSHSPVSA-N
• XLogP: -2.20
• TPSA: 357.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.23
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171345017) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1[C@H](O[C@H]1O[C@@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QVTXRLNFZONMBZ-IGWSHSPVSA-N. The full InChI is InChI=1S/C51H86O22/c1-22(2)8-7-12-51(6,65)25-11-15-50(5)32(25)26(68-45-41(63)38(60)36(58)30(72-45)21-66-44-40(62)35(57)29(20-54)69-44)17-31-48(3)13-10-24(16-23(48)9-14-49(31,50)4)67-47-43(39(61)34(56)28(19-53)71-47)73-46-42(64)37(59)33(55)27(18-52)70-46/h8,23-47,52-65H,7,9-21H2,1-6H3/t23-,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-,49+,50+,51-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1051.23 g/mol, XLogP of -2.20, 16 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10S,12R,13R,14R)-12-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171345017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).