[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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

C80H71F3O21S — CID 88872007

IUPAC[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)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
InChIInChI=1S/C80H71F3O21S/c1-79-44-43-58-57-40-38-56(104-105(91,92)80(81,82)83)45-55(57)37-39-59(58)60(79)41-42-63(79)97-77-69(102-76(90)54-35-21-8-22-36-54)67(65(99-73(87)51-29-15-5-16-30-51)62(95-77)47-94-71(85)49-25-11-3-12-26-49)103-78-68(101-75(89)53-33-19-7-20-34-53)66(100-74(88)52-31-17-6-18-32-52)64(98-72(86)50-27-13-4-14-28-50)61(96-78)46-93-70(84)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
InChIKeyKVTXUUYOFAKYKN-CSIBKORZSA-N
MW1457.49 g/mol
LogP12.83
Rot. Bonds22

About [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 88872007) has the molecular formula C80H71F3O21S and a molecular weight of 1457.49 g/mol. Its IUPAC name is [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 CID88872007
Molecular FormulaC80H71F3O21S
Molecular Weight1457.49 g/mol
Exact Mass1456.42
IUPAC Name[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)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
InChIInChI=1S/C80H71F3O21S/c1-79-44-43-58-57-40-38-56(104-105(91,92)80(81,82)83)45-55(57)37-39-59(58)60(79)41-42-63(79)97-77-69(102-76(90)54-35-21-8-22-36-54)67(65(99-73(87)51-29-15-5-16-30-51)62(95-77)47-94-71(85)49-25-11-3-12-26-49)103-78-68(101-75(89)53-33-19-7-20-34-53)66(100-74(88)52-31-17-6-18-32-52)64(98-72(86)50-27-13-4-14-28-50)61(96-78)46-93-70(84)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
InChIKeyKVTXUUYOFAKYKN-CSIBKORZSA-N
XLogP12.83
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.49
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 with MolForge

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Related Compounds

[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
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 53355952
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 10249945
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
CID 10485103
[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 22852739
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(13S,17S)-17-acetyloxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxan-2-yl]methyl acetate
CID 22852762
4-O-[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 58587598
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544

Frequently Asked Questions

What is the IUPAC name of [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 88872007) is [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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(OS(=O)(=O)C(F)(F)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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 KVTXUUYOFAKYKN-CSIBKORZSA-N. The full InChI is InChI=1S/C80H71F3O21S/c1-79-44-43-58-57-40-38-56(104-105(91,92)80(81,82)83)45-55(57)37-39-59(58)60(79)41-42-63(79)97-77-69(102-76(90)54-35-21-8-22-36-54)67(65(99-73(87)51-29-15-5-16-30-51)62(95-77)47-94-71(85)49-25-11-3-12-26-49)103-78-68(101-75(89)53-33-19-7-20-34-53)66(100-74(88)52-31-17-6-18-32-52)64(98-72(86)50-27-13-4-14-28-50)61(96-78)46-93-70(84)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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 1457.49 g/mol, XLogP of 12.83, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 88872007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).