(3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol

C46H78O18 — CID 171346241

About (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol

(3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol (PubChem CID 171346241) has the molecular formula C46H78O18 and a molecular weight of 919.11 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol
• PubChem CID: 171346241
• Molecular Formula: C46H78O18
• Molecular Weight: 919.11 g/mol
• Exact Mass: 918.52
• IUPAC Name: (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1[C@H](OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3CC[C@]12C
• InChI: InChI=1S/C46H78O18/c1-21(2)8-7-12-46(6,58)24-11-15-45(5)30(24)25(59-20-28-33(51)34(52)37(55)40(57)61-28)17-29-43(3)13-10-23(16-22(43)9-14-44(29,45)4)60-42-39(36(54)32(50)27(19-48)63-42)64-41-38(56)35(53)31(49)26(18-47)62-41/h8,22-42,47-58H,7,9-20H2,1-6H3/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-/m0/s1
• InChIKey: IDODXDBCKXVEFY-NABXFAROSA-N
• XLogP: -0.66
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.11
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	12
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 (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The IUPAC name of (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol (CID 171346241) is (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol.

What is the SMILES notation for (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The canonical SMILES for (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol is CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1[C@H](OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3CC[C@]12C.

What is the InChIKey of (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The InChIKey is IDODXDBCKXVEFY-NABXFAROSA-N. The full InChI is InChI=1S/C46H78O18/c1-21(2)8-7-12-46(6,58)24-11-15-45(5)30(24)25(59-20-28-33(51)34(52)37(55)40(57)61-28)17-29-43(3)13-10-23(16-22(43)9-14-44(29,45)4)60-42-39(36(54)32(50)27(19-48)63-42)64-41-38(56)35(53)31(49)26(18-47)62-41/h8,22-42,47-58H,7,9-20H2,1-6H3/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-/m0/s1.

What are the key properties of (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol?

(3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol has a molecular weight of 919.11 g/mol, XLogP of -0.66, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-6-[[(3S,5S,8R,9R,10S,12R,13R,14R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-12-yl]oxymethyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 171346241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).