[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C79H71FO18 — CID 88872011

About [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 88872011) has the molecular formula C79H71FO18 and a molecular weight of 1327.42 g/mol. Its IUPAC name is [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 88872011
• Molecular Formula: C79H71FO18
• Molecular Weight: 1327.42 g/mol
• Exact Mass: 1326.46
• IUPAC Name: [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@]12CC[C@@H]3c4ccc(F)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C79H71FO18/c1-79-44-43-58-57-40-38-56(80)45-55(57)37-39-59(58)60(79)41-42-63(79)92-77-69(97-76(87)54-35-21-8-22-36-54)67(65(94-73(84)51-29-15-5-16-30-51)62(90-77)47-89-71(82)49-25-11-3-12-26-49)98-78-68(96-75(86)53-33-19-7-20-34-53)66(95-74(85)52-31-17-6-18-32-52)64(93-72(83)50-27-13-4-14-28-50)61(91-78)46-88-70(81)48-23-9-2-10-24-48/h2-36,38,40,45,58-69,77-78H,37,39,41-44,46-47H2,1H3/t58-,59-,60+,61?,62?,63+,64?,65?,66?,67?,68?,69?,77?,78?,79+/m1/s1
• InChIKey: FJINPAUQANHTMX-CSIBKORZSA-N
• XLogP: 12.74
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.42
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 88872011) is [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is C[C@]12CC[C@@H]3c4ccc(F)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is FJINPAUQANHTMX-CSIBKORZSA-N. The full InChI is InChI=1S/C79H71FO18/c1-79-44-43-58-57-40-38-56(80)45-55(57)37-39-59(58)60(79)41-42-63(79)92-77-69(97-76(87)54-35-21-8-22-36-54)67(65(94-73(84)51-29-15-5-16-30-51)62(90-77)47-89-71(82)49-25-11-3-12-26-49)98-78-68(96-75(86)53-33-19-7-20-34-53)66(95-74(85)52-31-17-6-18-32-52)64(93-72(83)50-27-13-4-14-28-50)61(91-78)46-88-70(81)48-23-9-2-10-24-48/h2-36,38,40,45,58-69,77-78H,37,39,41-44,46-47H2,1H3/t58-,59-,60+,61?,62?,63+,64?,65?,66?,67?,68?,69?,77?,78?,79+/m1/s1.

What are the key properties of [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1327.42 g/mol, XLogP of 12.74, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 88872011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).