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

C30H44O9 — CID 42621284

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

3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 42621284) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 42621284
• Molecular Formula: C30H44O9
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.30
• IUPAC Name: 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)C4C(O)C(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@H](C)[C@@H]1O
• InChI: InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-26,32-33,35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19-,20?,21-,23+,24?,25+,26?,28+,29+,30+/m1/s1
• InChIKey: CYXOVJJXJAVKAX-VYINDECPSA-N
• XLogP: 2.29
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 42621284) is 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)C4C(O)C(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@H](C)[C@@H]1O.

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

The InChIKey is CYXOVJJXJAVKAX-VYINDECPSA-N. The full InChI is InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-26,32-33,35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19-,20?,21-,23+,24?,25+,26?,28+,29+,30+/m1/s1.

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

3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 548.67 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 42621284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).