(3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid

C29H49NO8 — CID 70402152

About (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid

(3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid (PubChem CID 70402152) has the molecular formula C29H49NO8 and a molecular weight of 539.71 g/mol. Its IUPAC name is (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid
• PubChem CID: 70402152
• Molecular Formula: C29H49NO8
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.35
• IUPAC Name: (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid
• SMILES: C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](CO)CC(=O)O)CC[C@]43O)C2)[C@@H](O)[C@H](N)[C@@H]1O
• InChI: InChI=1S/C29H49NO8/c1-15-24(34)23(30)25(35)26(37-15)38-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)36)16(14-31)12-22(32)33/h15-21,23-26,31,34-36H,4-14,30H2,1-3H3,(H,32,33)/t15-,16+,17-,18+,19-,20+,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1
• InChIKey: ZITUVXRWCIZQEV-WGXBOMAISA-N
• XLogP: 2.02
• TPSA: 162.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid?

The IUPAC name of (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid (CID 70402152) is (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid.

What is the SMILES notation for (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid?

The canonical SMILES for (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid is C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](CO)CC(=O)O)CC[C@]43O)C2)[C@@H](O)[C@H](N)[C@@H]1O.

What is the InChIKey of (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid?

The InChIKey is ZITUVXRWCIZQEV-WGXBOMAISA-N. The full InChI is InChI=1S/C29H49NO8/c1-15-24(34)23(30)25(35)26(37-15)38-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)36)16(14-31)12-22(32)33/h15-21,23-26,31,34-36H,4-14,30H2,1-3H3,(H,32,33)/t15-,16+,17-,18+,19-,20+,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1.

What are the key properties of (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid?

(3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid has a molecular weight of 539.71 g/mol, XLogP of 2.02, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid is sourced from PubChem (CID 70402152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).