3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C42H66O17 — CID 162898545

About 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 162898545) has the molecular formula C42H66O17 and a molecular weight of 842.97 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 162898545
• Molecular Formula: C42H66O17
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.43
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1OC[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H66O17/c1-20-36(59-38-34(48)31(45)22(19-55-38)18-54-37-35(49)33(47)32(46)28(16-43)58-37)27(52-4)14-30(56-20)57-23-5-9-39(2)25-6-10-40(3)24(21-13-29(44)53-17-21)8-12-42(40,51)26(25)7-11-41(39,50)15-23/h13,20,22-28,30-38,43,45-51H,5-12,14-19H2,1-4H3/t20-,22+,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+/m1/s1
• InChIKey: BCAUWMZINQRPNZ-IJIMRTMSSA-N
• XLogP: -0.21
• TPSA: 252.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	8
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 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 162898545) is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1OC[C@H](CO[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 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is BCAUWMZINQRPNZ-IJIMRTMSSA-N. The full InChI is InChI=1S/C42H66O17/c1-20-36(59-38-34(48)31(45)22(19-55-38)18-54-37-35(49)33(47)32(46)28(16-43)58-37)27(52-4)14-30(56-20)57-23-5-9-39(2)25-6-10-40(3)24(21-13-29(44)53-17-21)8-12-42(40,51)26(25)7-11-41(39,50)15-23/h13,20,22-28,30-38,43,45-51H,5-12,14-19H2,1-4H3/t20-,22+,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+/m1/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 842.97 g/mol, XLogP of -0.21, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 162898545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).