(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

C37H64O13 — CID 162898732

About (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 162898732) has the molecular formula C37H64O13 and a molecular weight of 716.91 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162898732
• Molecular Formula: C37H64O13
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.43
• IUPAC Name: (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)C[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+/m1/s1
• InChIKey: RUJMEHNWWBTFFU-VRYRJBFHSA-N
• XLogP: 0.42
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 162898732) is (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3[C@@H](O)C[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The InChIKey is RUJMEHNWWBTFFU-VRYRJBFHSA-N. The full InChI is InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 716.91 g/mol, XLogP of 0.42, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162898732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).