[(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

C36H60O10 — CID 163032121

About [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

[(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (PubChem CID 163032121) has the molecular formula C36H60O10 and a molecular weight of 652.87 g/mol. Its IUPAC name is [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

Molecular Properties

• Compound Name: [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• PubChem CID: 163032121
• Molecular Formula: C36H60O10
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.42
• IUPAC Name: [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• SMILES: CC(=O)OCC(C)CCC[C@@H](C)C1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H60O10/c1-20(18-43-22(3)37)8-7-9-21(2)26-10-11-27-25-16-30(40)36(42)17-24(12-15-35(36,6)28(25)13-14-34(26,27)5)46-33-31(41)32(45-23(4)38)29(39)19-44-33/h20-21,24-33,39-42H,7-19H2,1-6H3/t20?,21-,24+,25?,26?,27?,28?,29-,30-,31+,32-,33+,34-,35-,36+/m1/s1
• InChIKey: HBKVJDPAQCRVEB-IEYVRIPZSA-N
• XLogP: 4.13
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?

The IUPAC name of [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (CID 163032121) is [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

What is the SMILES notation for [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?

The canonical SMILES for [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is CC(=O)OCC(C)CCC[C@@H](C)C1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?

The InChIKey is HBKVJDPAQCRVEB-IEYVRIPZSA-N. The full InChI is InChI=1S/C36H60O10/c1-20(18-43-22(3)37)8-7-9-21(2)26-10-11-27-25-16-30(40)36(42)17-24(12-15-35(36,6)28(25)13-14-34(26,27)5)46-33-31(41)32(45-23(4)38)29(39)19-44-33/h20-21,24-33,39-42H,7-19H2,1-6H3/t20?,21-,24+,25?,26?,27?,28?,29-,30-,31+,32-,33+,34-,35-,36+/m1/s1.

What are the key properties of [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?

[(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate has a molecular weight of 652.87 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(3S,5R,6R,10R,13R)-3-[(2S,3S,4R,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is sourced from PubChem (CID 163032121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).