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

C44H66O14 — CID 162987198

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

1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate (PubChem CID 162987198) has the molecular formula C44H66O14 and a molecular weight of 819.00 g/mol. Its IUPAC name is 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate
• PubChem CID: 162987198
• Molecular Formula: C44H66O14
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.45
• IUPAC Name: 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate
• SMILES: COC1CC(OC2C(C)OC(OC3CCC4(C)C(CCC5(O)C4CC(OC(C)=O)C4(C)C(O)(C(C)OC(=O)c6ccccc6)CCC54O)C3)CC2OC)OC(C)C1O
• InChI: InChI=1S/C44H66O14/c1-24-37(46)31(51-7)21-36(53-24)58-38-25(2)54-35(22-32(38)52-8)57-30-15-16-40(5)29(20-30)14-17-43(49)33(40)23-34(56-27(4)45)41(6)42(48,18-19-44(41,43)50)26(3)55-39(47)28-12-10-9-11-13-28/h9-13,24-26,29-38,46,48-50H,14-23H2,1-8H3
• InChIKey: ORWYBEALSOLUNN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 188.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate (CID 162987198) is 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate.

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

The canonical SMILES for 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate is COC1CC(OC2C(C)OC(OC3CCC4(C)C(CCC5(O)C4CC(OC(C)=O)C4(C)C(O)(C(C)OC(=O)c6ccccc6)CCC54O)C3)CC2OC)OC(C)C1O.

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

The InChIKey is ORWYBEALSOLUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O14/c1-24-37(46)31(51-7)21-36(53-24)58-38-25(2)54-35(22-32(38)52-8)57-30-15-16-40(5)29(20-30)14-17-43(49)33(40)23-34(56-27(4)45)41(6)42(48,18-19-44(41,43)50)26(3)55-39(47)28-12-10-9-11-13-28/h9-13,24-26,29-38,46,48-50H,14-23H2,1-8H3.

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

1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate has a molecular weight of 819.00 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate is sourced from PubChem (CID 162987198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).