3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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

C29H44O6 — CID 124504468

IUPAC3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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
SMILESC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O
InChIInChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
InChIKeyLDZRENBZALBYIS-YKAVNQOLSA-N
MW488.67 g/mol
LogP4.51
Rot. Bonds3

About 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 124504468) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 Name3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 CID124504468
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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
SMILESC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O
InChIInChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
InChIKeyLDZRENBZALBYIS-YKAVNQOLSA-N
XLogP4.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 with MolForge

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Related Compounds

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5R,6R)-5-hydroxy-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 162974062
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-[(2R,5S,6R)-5-hydroxy-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 56658408
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 11968425
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 13084076
3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-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 146507384
3-[(3S,5R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-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 23304696
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-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 16756311
3-[(3S,5S,8S,9R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-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 124936381
[(2R,3R,4S,6R)-3-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-2-methyloxan-4-yl] acetate
CID 11961868
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-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-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 11961826
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 124504468) is 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O.
What is the InChIKey of 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 LDZRENBZALBYIS-YKAVNQOLSA-N. The full InChI is InChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1.
What are the key properties of 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 488.67 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-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 124504468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).