3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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

C35H54O12 — CID 56665364

IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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
SMILESC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H54O12/c1-16-25(37)26(38)28(40)32(44-16)47-30-17(2)45-31(29(41)27(30)39)46-20-7-10-33(3)19(14-20)5-6-23-22(33)8-11-34(4)21(9-12-35(23,34)42)18-13-24(36)43-15-18/h13,16-17,19-23,25-32,37-42H,5-12,14-15H2,1-4H3/t16-,17-,19-,20+,21-,22+,23-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyKFOKJHFZOWFZMK-ADSKZFNVSA-N
MW666.81 g/mol
LogP1.31
Rot. Bonds5

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 56665364) has the molecular formula C35H54O12 and a molecular weight of 666.81 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 CID56665364
Molecular FormulaC35H54O12
Molecular Weight666.81 g/mol
Exact Mass666.36
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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
SMILESC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H54O12/c1-16-25(37)26(38)28(40)32(44-16)47-30-17(2)45-31(29(41)27(30)39)46-20-7-10-33(3)19(14-20)5-6-23-22(33)8-11-34(4)21(9-12-35(23,34)42)18-13-24(36)43-15-18/h13,16-17,19-23,25-32,37-42H,5-12,14-15H2,1-4H3/t16-,17-,19-,20+,21-,22+,23-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyKFOKJHFZOWFZMK-ADSKZFNVSA-N
XLogP1.31
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 with MolForge

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Related Compounds

3-[(3S,5R,8R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 121430352
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162973899
3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 121430425
3-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 124904012
3-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-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 162889328
3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 121430356
3-[(5R,8R,9S,10S,13R,14S,17S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-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 154790388
3-[(3R,5R,8R,9S,10S,13R,14R,17R)-3-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 99566516
3-[(3S,5R,10S,13R,14S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 6325753
3-[3-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 123708635
3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 121432043
3-[(3S,5R,8S,9R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 162924702

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 56665364) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 KFOKJHFZOWFZMK-ADSKZFNVSA-N. The full InChI is InChI=1S/C35H54O12/c1-16-25(37)26(38)28(40)32(44-16)47-30-17(2)45-31(29(41)27(30)39)46-20-7-10-33(3)19(14-20)5-6-23-22(33)8-11-34(4)21(9-12-35(23,34)42)18-13-24(36)43-15-18/h13,16-17,19-23,25-32,37-42H,5-12,14-15H2,1-4H3/t16-,17-,19-,20+,21-,22+,23-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 666.81 g/mol, XLogP of 1.31, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-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 56665364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).