(1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one

C42H66O19 — CID 124899914

About (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one

(1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one (PubChem CID 124899914) has the molecular formula C42H66O19 and a molecular weight of 874.97 g/mol. Its IUPAC name is (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one.

Molecular Properties

• Compound Name: (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one
• PubChem CID: 124899914
• Molecular Formula: C42H66O19
• Molecular Weight: 874.97 g/mol
• Exact Mass: 874.42
• IUPAC Name: (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one
• SMILES: CO[C@@H]1[C@H](O)[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]45CC[C@H]6[C@]7(COC(=O)C7)O[C@]4(O)[C@@]6(C)CC[C@@H]35)C2)O[C@H](C)[C@H]1O[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
• InChI: InChI=1S/C42H66O19/c1-18-32(59-36-30(50)28(48)33(22(16-44)58-36)60-35-29(49)27(47)26(46)21(15-43)57-35)34(53-4)31(51)37(55-18)56-20-6-9-38(2)19(13-20)5-11-40-12-8-24-39(3,10-7-23(38)40)42(40,52)61-41(24)14-25(45)54-17-41/h18-24,26-37,43-44,46-52H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23+,24-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38+,39+,40-,41+,42-/m1/s1
• InChIKey: NJYMCMBDFMRROK-QSTIHFATSA-N
• XLogP: -1.68
• TPSA: 282.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.97
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one?

The IUPAC name of (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one (CID 124899914) is (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one.

What is the SMILES notation for (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one?

The canonical SMILES for (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one is CO[C@@H]1[C@H](O)[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]45CC[C@H]6[C@]7(COC(=O)C7)O[C@]4(O)[C@@]6(C)CC[C@@H]35)C2)O[C@H](C)[C@H]1O[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.

What is the InChIKey of (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one?

The InChIKey is NJYMCMBDFMRROK-QSTIHFATSA-N. The full InChI is InChI=1S/C42H66O19/c1-18-32(59-36-30(50)28(48)33(22(16-44)58-36)60-35-29(49)27(47)26(46)21(15-43)57-35)34(53-4)31(51)37(55-18)56-20-6-9-38(2)19(13-20)5-11-40-12-8-24-39(3,10-7-23(38)40)42(40,52)61-41(24)14-25(45)54-17-41/h18-24,26-37,43-44,46-52H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23+,24-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38+,39+,40-,41+,42-/m1/s1.

What are the key properties of (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one?

(1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one has a molecular weight of 874.97 g/mol, XLogP of -1.68, 9 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,7R,8S,11S,12S,15R,17R)-15-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-8,12-dimethylspiro[6-oxapentacyclo[9.8.0.01,7.04,8.012,17]nonadecane-5,4'-oxolane]-2'-one is sourced from PubChem (CID 124899914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).