[(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

C42H62O19 — CID 162977120

About [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate

[(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate (PubChem CID 162977120) has the molecular formula C42H62O19 and a molecular weight of 870.94 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
• PubChem CID: 162977120
• Molecular Formula: C42H62O19
• Molecular Weight: 870.94 g/mol
• Exact Mass: 870.39
• IUPAC Name: [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@H](O)C(=O)[C@@]34O)C2)O[C@H](C)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H62O19/c1-17-29(45)32(48)34(50)38(57-17)60-24-16-55-37(33(49)30(24)46)61-35-18(2)56-27(14-23(35)58-19(3)43)59-22-7-9-39(4)21(13-22)6-11-41(52)25(39)8-10-40(5)28(20-12-26(44)54-15-20)31(47)36(51)42(40,41)53/h12,17-18,21-25,27-35,37-38,45-50,52-53H,6-11,13-16H2,1-5H3/t17-,18+,21-,22-,23-,24+,25+,27-,28-,29-,30-,31-,32+,33+,34+,35+,37-,38-,39-,40+,41-,42+/m0/s1
• InChIKey: LTJQWQCBZCVJBM-BTQXXVMBSA-N
• XLogP: -1.36
• TPSA: 286.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.94
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	8
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 [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate (CID 162977120) is [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate is CC(=O)O[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@H](O)C(=O)[C@@]34O)C2)O[C@H](C)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

The InChIKey is LTJQWQCBZCVJBM-BTQXXVMBSA-N. The full InChI is InChI=1S/C42H62O19/c1-17-29(45)32(48)34(50)38(57-17)60-24-16-55-37(33(49)30(24)46)61-35-18(2)56-27(14-23(35)58-19(3)43)59-22-7-9-39(4)21(13-22)6-11-41(52)25(39)8-10-40(5)28(20-12-26(44)54-15-20)31(47)36(51)42(40,41)53/h12,17-18,21-25,27-35,37-38,45-50,52-53H,6-11,13-16H2,1-5H3/t17-,18+,21-,22-,23-,24+,25+,27-,28-,29-,30-,31-,32+,33+,34+,35+,37-,38-,39-,40+,41-,42+/m0/s1.

What are the key properties of [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate?

[(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate has a molecular weight of 870.94 g/mol, XLogP of -1.36, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-6-[[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-8,14,16-trihydroxy-10,13-dimethyl-15-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate is sourced from PubChem (CID 162977120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).