3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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

C48H68O14 — CID 57387625

About 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 57387625) has the molecular formula C48H68O14 and a molecular weight of 869.06 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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: 57387625
• Molecular Formula: C48H68O14
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.46
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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
• SMILES: C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C48H68O14/c1-24-42(60-40-21-35(50)43(25(2)56-40)61-41-22-36-44(26(3)57-41)62-45(59-36)27-9-7-6-8-10-27)34(49)20-39(55-24)58-30-13-15-46(4)29(18-30)11-12-32-33(46)19-37(51)47(5)31(14-16-48(32,47)53)28-17-38(52)54-23-28/h6-10,17,24-26,29-37,39-45,49-51,53H,11-16,18-23H2,1-5H3/t24-,25-,26-,29-,30+,31-,32-,33+,34+,35+,36+,37-,39?,40?,41?,42-,43-,44-,45?,46+,47+,48+/m1/s1
• InChIKey: KHTYKJOGTVVHNJ-NWDYKOOVSA-N
• XLogP: 4.98
• TPSA: 181.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 57387625) is 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(c3ccccc3)O[C@@H]21.

What is the InChIKey of 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 KHTYKJOGTVVHNJ-NWDYKOOVSA-N. The full InChI is InChI=1S/C48H68O14/c1-24-42(60-40-21-35(50)43(25(2)56-40)61-41-22-36-44(26(3)57-41)62-45(59-36)27-9-7-6-8-10-27)34(49)20-39(55-24)58-30-13-15-46(4)29(18-30)11-12-32-33(46)19-37(51)47(5)31(14-16-48(32,47)53)28-17-38(52)54-23-28/h6-10,17,24-26,29-37,39-45,49-51,53H,11-16,18-23H2,1-5H3/t24-,25-,26-,29-,30+,31-,32-,33+,34+,35+,36+,37-,39?,40?,41?,42-,43-,44-,45?,46+,47+,48+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 869.06 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 57387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).