1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate

C61H102O24 — CID 85238529

About 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate

1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate (PubChem CID 85238529) has the molecular formula C61H102O24 and a molecular weight of 1219.46 g/mol. Its IUPAC name is 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate
• PubChem CID: 85238529
• Molecular Formula: C61H102O24
• Molecular Weight: 1219.46 g/mol
• Exact Mass: 1218.68
• IUPAC Name: 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C
• InChI: InChI=1S/C61H102O24/c1-14-28(2)56(68)78-33(7)60(69)19-20-61(70)37-16-15-35-21-36(17-18-58(35,9)38(37)22-44(59(60,61)10)79-34(8)63)80-45-23-39(64)52(29(3)74-45)82-46-24-40(71-11)53(30(4)75-46)83-47-25-41(72-12)54(31(5)76-47)84-48-26-42(73-13)55(32(6)77-48)85-57-51(67)50(66)49(65)43(27-62)81-57/h28-33,35-55,57,62,64-67,69-70H,14-27H2,1-13H3
• InChIKey: WBORLJFSFFAKNM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 314.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	7
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 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate?

The IUPAC name of 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate (CID 85238529) is 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate.

What is the SMILES notation for 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate?

The canonical SMILES for 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate is CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C.

What is the InChIKey of 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate?

The InChIKey is WBORLJFSFFAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H102O24/c1-14-28(2)56(68)78-33(7)60(69)19-20-61(70)37-16-15-35-21-36(17-18-58(35,9)38(37)22-44(59(60,61)10)79-34(8)63)80-45-23-39(64)52(29(3)74-45)82-46-24-40(71-11)53(30(4)75-46)83-47-25-41(72-12)54(31(5)76-47)84-48-26-42(73-13)55(32(6)77-48)85-57-51(67)50(66)49(65)43(27-62)81-57/h28-33,35-55,57,62,64-67,69-70H,14-27H2,1-13H3.

What are the key properties of 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate?

1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate has a molecular weight of 1219.46 g/mol, XLogP of 3.07, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[12-acetyloxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate is sourced from PubChem (CID 85238529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).