[(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate

C41H62O17 — CID 162095752

About [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate

[(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate (PubChem CID 162095752) has the molecular formula C41H62O17 and a molecular weight of 826.93 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate
• PubChem CID: 162095752
• Molecular Formula: C41H62O17
• Molecular Weight: 826.93 g/mol
• Exact Mass: 826.40
• IUPAC Name: [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate
• SMILES: C=C1C=C([C@H]2CC[C@]3(O)C4CC[C@@H]5C[C@@H](O[C@@H]6C[C@H](O)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8C[C@H](O)[C@@H](O)[C@@H](OC(=O)O)O8)[C@@H](O)O7)[C@@H](C)O6)CC[C@]5(C)C4C[C@@H](O)[C@]23C)CO1
• InChI: InChI=1S/C41H62O17/c1-18-12-21(17-50-18)24-9-11-41(49)25-7-6-22-13-23(8-10-39(22,4)26(25)14-29(44)40(24,41)5)53-30-16-28(43)33(19(2)51-30)56-38-52-20(3)34(35(46)57-38)54-31-15-27(42)32(45)36(55-31)58-37(47)48/h12,19-20,22-36,38,42-46,49H,1,6-11,13-17H2,2-5H3,(H,47,48)/t19-,20-,22-,23+,24-,25?,26?,27+,28+,29-,30-,31+,32-,33+,34-,35+,36-,38+,39+,40+,41+/m1/s1
• InChIKey: BMIYCWONLKLTKS-ARVIGEJSSA-N
• XLogP: 2.38
• TPSA: 241.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate?

The IUPAC name of [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate (CID 162095752) is [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate is C=C1C=C([C@H]2CC[C@]3(O)C4CC[C@@H]5C[C@@H](O[C@@H]6C[C@H](O)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8C[C@H](O)[C@@H](O)[C@@H](OC(=O)O)O8)[C@@H](O)O7)[C@@H](C)O6)CC[C@]5(C)C4C[C@@H](O)[C@]23C)CO1.

What is the InChIKey of [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate?

The InChIKey is BMIYCWONLKLTKS-ARVIGEJSSA-N. The full InChI is InChI=1S/C41H62O17/c1-18-12-21(17-50-18)24-9-11-41(49)25-7-6-22-13-23(8-10-39(22,4)26(25)14-29(44)40(24,41)5)53-30-16-28(43)33(19(2)51-30)56-38-52-20(3)34(35(46)57-38)54-31-15-27(42)32(45)36(55-31)58-37(47)48/h12,19-20,22-36,38,42-46,49H,1,6-11,13-17H2,2-5H3,(H,47,48)/t19-,20-,22-,23+,24-,25?,26?,27+,28+,29-,30-,31+,32-,33+,34-,35+,36-,38+,39+,40+,41+/m1/s1.

What are the key properties of [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate?

[(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate has a molecular weight of 826.93 g/mol, XLogP of 2.38, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6S)-6-[[(2S,4S,5R,6R)-2-[(2R,3R,4S,6S)-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-methylidene-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-6-methyl-1,3-dioxan-5-yl]oxy]-3,4-dihydroxyoxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 162095752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).