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

C42H66O14 — CID 124918585

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

3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 124918585) has the molecular formula C42H66O14 and a molecular weight of 794.98 g/mol. Its IUPAC name is 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 124918585
• Molecular Formula: C42H66O14
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.45
• IUPAC Name: 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CO[C@H]1[C@@H](O)C[C@H](O[C@@H]2C(O)C[C@H](O[C@@H]3[C@@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
• InChI: InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25-,26+,27-,28+,29+,30+,31?,32+,34+,35+,36+,37-,38+,39+,40+,41+,42+/m1/s1
• InChIKey: IYJMSDVSVHDVGT-BLOOTEAWSA-N
• XLogP: 2.87
• TPSA: 192.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 124918585) is 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@H]1[C@@H](O)C[C@H](O[C@@H]2C(O)C[C@H](O[C@@H]3[C@@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C.

What is the InChIKey of 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is IYJMSDVSVHDVGT-BLOOTEAWSA-N. The full InChI is InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25-,26+,27-,28+,29+,30+,31?,32+,34+,35+,36+,37-,38+,39+,40+,41+,42+/m1/s1.

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

3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 794.98 g/mol, XLogP of 2.87, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 124918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).