3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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

C44H68O14 — CID 140635277

About 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635277) has the molecular formula C44H68O14 and a molecular weight of 821.01 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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: 140635277
• Molecular Formula: C44H68O14
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.46
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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: CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1
• InChI: InChI=1S/C44H68O14/c1-21-38(55-36-18-31(46)39(22(2)52-36)56-37-19-32-40(23(3)53-37)58-41(4,5)57-32)30(45)17-35(51-21)54-26-10-12-42(6)25(15-26)8-9-28-29(42)16-33(47)43(7)27(11-13-44(28,43)49)24-14-34(48)50-20-24/h14,21-23,25-33,35-40,45-47,49H,8-13,15-20H2,1-7H3/t21?,22?,23?,25-,26+,27-,28-,29+,30-,31-,32-,33-,35+,36-,37+,38?,39?,40?,42+,43+,44+/m1/s1
• InChIKey: SMVZTEKSVIFHCZ-RVLKPPFDSA-N
• XLogP: 4.02
• TPSA: 181.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	4.02
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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635277) is 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1.

What is the InChIKey of 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 SMVZTEKSVIFHCZ-RVLKPPFDSA-N. The full InChI is InChI=1S/C44H68O14/c1-21-38(55-36-18-31(46)39(22(2)52-36)56-37-19-32-40(23(3)53-37)58-41(4,5)57-32)30(45)17-35(51-21)54-26-10-12-42(6)25(15-26)8-9-28-29(42)16-33(47)43(7)27(11-13-44(28,43)49)24-14-34(48)50-20-24/h14,21-23,25-33,35-40,45-47,49H,8-13,15-20H2,1-7H3/t21?,22?,23?,25-,26+,27-,28-,29+,30-,31-,32-,33-,35+,36-,37+,38?,39?,40?,42+,43+,44+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 821.01 g/mol, XLogP of 4.02, 7 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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).