3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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

C47H74O20 — CID 121430425

About 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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

3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 (PubChem CID 121430425) has the molecular formula C47H74O20 and a molecular weight of 959.09 g/mol. Its IUPAC name is 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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.

Molecular Properties

• Compound Name: 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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
• PubChem CID: 121430425
• Molecular Formula: C47H74O20
• Molecular Weight: 959.09 g/mol
• Exact Mass: 958.48
• IUPAC Name: 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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
• SMILES: CC1OC(O[C@@H]2[C@H](O)C(O[C@@H]3[C@H](O)C(O[C@H]4CCC5(C)C6CCC7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)C6CC[C@@H]5C4)OC(C)[C@@H]3O)OC(C)[C@@H]2O)[C@@H](O)[C@@H](OC2O[C@@H](C)[C@@H](O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C47H74O20/c1-18-29(49)33(53)34(54)41(60-18)65-39-31(51)20(3)62-43(36(39)56)67-40-32(52)21(4)63-44(37(40)57)66-38-30(50)19(2)61-42(35(38)55)64-24-9-12-45(5)23(16-24)7-8-27-26(45)10-13-46(6)25(11-14-47(27,46)58)22-15-28(48)59-17-22/h15,18-21,23-27,29-44,49-58H,7-14,16-17H2,1-6H3/t18-,19?,20?,21?,23+,24-,25+,26?,27?,29+,30-,31-,32-,33?,34?,35-,36-,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47-/m0/s1
• InChIKey: XVCHVDOJHOMAIK-SCPBXDEASA-N
• XLogP: -0.99
• TPSA: 302.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.09
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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?

The IUPAC name of 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 121430425) is 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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.

What is the SMILES notation for 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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?

The canonical SMILES for 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 is CC1OC(O[C@@H]2[C@H](O)C(O[C@@H]3[C@H](O)C(O[C@H]4CCC5(C)C6CCC7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)C6CC[C@@H]5C4)OC(C)[C@@H]3O)OC(C)[C@@H]2O)[C@@H](O)[C@@H](OC2O[C@@H](C)[C@@H](O)C(O)C2O)[C@H]1O.

What is the InChIKey of 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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?

The InChIKey is XVCHVDOJHOMAIK-SCPBXDEASA-N. The full InChI is InChI=1S/C47H74O20/c1-18-29(49)33(53)34(54)41(60-18)65-39-31(51)20(3)62-43(36(39)56)67-40-32(52)21(4)63-44(37(40)57)66-38-30(50)19(2)61-42(35(38)55)64-24-9-12-45(5)23(16-24)7-8-27-26(45)10-13-46(6)25(11-14-47(27,46)58)22-15-28(48)59-17-22/h15,18-21,23-27,29-44,49-58H,7-14,16-17H2,1-6H3/t18-,19?,20?,21?,23+,24-,25+,26?,27?,29+,30-,31-,32-,33?,34?,35-,36-,37-,38-,39-,40-,41?,42?,43?,44?,45?,46?,47-/m0/s1.

What are the key properties of 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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?

3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 has a molecular weight of 959.09 g/mol, XLogP of -0.99, 9 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 is sourced from PubChem (CID 121430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).