[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C63H96O24 — CID 14161629

About [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 14161629) has the molecular formula C63H96O24 and a molecular weight of 1237.44 g/mol. Its IUPAC name is [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 14161629
• Molecular Formula: C63H96O24
• Molecular Weight: 1237.44 g/mol
• Exact Mass: 1236.63
• IUPAC Name: [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: COC1CC(OC2CCC3(C)C(CCC4C3C(OC(C)=O)C(OC(=O)c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(C)O1
• InChI: InChI=1S/C63H96O24/c1-29(65)38-20-22-63(72)39-18-17-36-23-37(19-21-61(36,7)49(39)57(80-34(6)66)58(62(38,63)8)87-59(71)35-15-13-12-14-16-35)81-46-25-41(73-9)54(31(3)77-46)84-45-24-40(67)53(30(2)76-45)83-47-26-42(74-10)55(32(4)78-47)85-48-27-43(75-11)56(33(5)79-48)86-60-52(70)51(69)50(68)44(28-64)82-60/h12-16,30-33,36-58,60,64,67-70,72H,17-28H2,1-11H3
• InChIKey: MRCGFSGSXHIMGE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 311.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 14161629) is [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

What is the SMILES notation for [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The canonical SMILES for [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is COC1CC(OC2CCC3(C)C(CCC4C3C(OC(C)=O)C(OC(=O)c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(C)O1.

What is the InChIKey of [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The InChIKey is MRCGFSGSXHIMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H96O24/c1-29(65)38-20-22-63(72)39-18-17-36-23-37(19-21-61(36,7)49(39)57(80-34(6)66)58(62(38,63)8)87-59(71)35-15-13-12-14-16-35)81-46-25-41(73-9)54(31(3)77-46)84-45-24-40(67)53(30(2)76-45)83-47-26-42(74-10)55(32(4)78-47)85-48-27-43(75-11)56(33(5)79-48)86-60-52(70)51(69)50(68)44(28-64)82-60/h12-16,30-33,36-58,60,64,67-70,72H,17-28H2,1-11H3.

What are the key properties of [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1237.44 g/mol, XLogP of 3.40, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 14161629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).