[3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate

C54H74O18 — CID 162902395

About [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate

[3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 162902395) has the molecular formula C54H74O18 and a molecular weight of 1011.17 g/mol. Its IUPAC name is [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate
• PubChem CID: 162902395
• Molecular Formula: C54H74O18
• Molecular Weight: 1011.17 g/mol
• Exact Mass: 1010.49
• IUPAC Name: [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate
• SMILES: COC1C(OC2CCC3(C)C(CCC4C5=CCC(C(C)OC6OC(CO)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C5(C)CCC43)C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C54H74O18/c1-27(65-52-47(71-49(63)30-14-10-7-11-15-30)45(41(59)38(26-56)69-52)70-48(62)29-12-8-6-9-13-29)34-18-19-35-33-17-16-31-24-32(20-22-53(31,3)36(33)21-23-54(34,35)4)67-51-46(64-5)44(39(57)28(2)66-51)72-50-43(61)42(60)40(58)37(25-55)68-50/h6-15,19,27-28,31-34,36-47,50-52,55-61H,16-18,20-26H2,1-5H3
• InChIKey: SMSJTCYRORLUQB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.17
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate?

The IUPAC name of [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 162902395) is [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate.

What is the SMILES notation for [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate?

The canonical SMILES for [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate is COC1C(OC2CCC3(C)C(CCC4C5=CCC(C(C)OC6OC(CO)C(O)C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)C5(C)CCC43)C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate?

The InChIKey is SMSJTCYRORLUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O18/c1-27(65-52-47(71-49(63)30-14-10-7-11-15-30)45(41(59)38(26-56)69-52)70-48(62)29-12-8-6-9-13-29)34-18-19-35-33-17-16-31-24-32(20-22-53(31,3)36(33)21-23-54(34,35)4)67-51-46(64-5)44(39(57)28(2)66-51)72-50-43(61)42(60)40(58)37(25-55)68-50/h6-15,19,27-28,31-34,36-47,50-52,55-61H,16-18,20-26H2,1-5H3.

What are the key properties of [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate?

[3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 1011.17 g/mol, XLogP of 3.19, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-benzoyloxy-5-hydroxy-2-[1-[3-[5-hydroxy-3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 162902395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).