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

C43H66O15 — CID 125038660

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

[(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate (PubChem CID 125038660) has the molecular formula C43H66O15 and a molecular weight of 822.99 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
• PubChem CID: 125038660
• Molecular Formula: C43H66O15
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.44
• IUPAC Name: [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](O[C@@H]2[C@H](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](C)[C@@H]1O
• InChI: InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21+,22+,25-,26-,27-,28-,29+,30+,31+,32-,33+,35+,36+,37+,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: HWKJSYYYURVNQU-SDSSFMMYSA-N
• XLogP: 2.79
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate (CID 125038660) is [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate.

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

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

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

The InChIKey is HWKJSYYYURVNQU-SDSSFMMYSA-N. The full InChI is InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21+,22+,25-,26-,27-,28-,29+,30+,31+,32-,33+,35+,36+,37+,38-,39-,40-,41-,42-,43-/m0/s1.

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

[(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate has a molecular weight of 822.99 g/mol, XLogP of 2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6R)-6-[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-[[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 125038660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).