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

C32H48O10 — CID 25000815

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

[(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 25000815) has the molecular formula C32H48O10 and a molecular weight of 592.73 g/mol. Its IUPAC name is [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 25000815
• Molecular Formula: C32H48O10
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.32
• IUPAC Name: [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC34O)C2)O[C@H](C)[C@@H]1O
• InChI: InChI=1S/C32H48O10/c1-17-28(35)22(38-5)14-26(40-17)42-21-7-9-29(3)20(13-21)6-11-31(36)24(29)8-10-30(4)27(19-12-25(34)39-16-19)23(41-18(2)33)15-32(30,31)37/h12,17,20-24,26-28,35-37H,6-11,13-16H2,1-5H3/t17-,20?,21+,22-,23+,24-,26+,27+,28+,29+,30-,31+,32?/m1/s1
• InChIKey: FVRUIVAACVVCGL-PFOOCAMJSA-N
• XLogP: 2.80
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 25000815) is [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

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

The canonical SMILES for [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC34O)C2)O[C@H](C)[C@@H]1O.

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

The InChIKey is FVRUIVAACVVCGL-PFOOCAMJSA-N. The full InChI is InChI=1S/C32H48O10/c1-17-28(35)22(38-5)14-26(40-17)42-21-7-9-29(3)20(13-21)6-11-31(36)24(29)8-10-30(4)27(19-12-25(34)39-16-19)23(41-18(2)33)15-32(30,31)37/h12,17,20-24,26-28,35-37H,6-11,13-16H2,1-5H3/t17-,20?,21+,22-,23+,24-,26+,27+,28+,29+,30-,31+,32?/m1/s1.

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

[(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 592.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10S,13R,16S,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 25000815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).