[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate

C95H94O22 — CID 101086324

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate (PubChem CID 101086324) has the molecular formula C95H94O22 and a molecular weight of 1587.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 101086324
• Molecular Formula: C95H94O22
• Molecular Weight: 1587.77 g/mol
• Exact Mass: 1586.62
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate
• SMILES: C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](COC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C95H94O22/c1-58(55-108-92-82(116-90(104)66-41-25-11-26-42-66)80(114-88(102)64-37-21-9-22-38-64)78(112-86(100)62-33-17-7-18-34-62)75(110-92)56-106-84(98)60-29-13-5-14-30-60)45-48-73(96)59(2)77-74(97)54-72-70-47-46-68-53-69(49-51-94(68,3)71(70)50-52-95(72,77)4)109-93-83(117-91(105)67-43-27-12-28-44-67)81(115-89(103)65-39-23-10-24-40-65)79(113-87(101)63-35-19-8-20-36-63)76(111-93)57-107-85(99)61-31-15-6-16-32-61/h5-44,46,58-59,69-72,75-83,92-93H,45,47-57H2,1-4H3/t58-,59-,69+,70-,71+,72+,75-,76-,77+,78-,79-,80+,81+,82-,83-,92+,93+,94+,95+/m1/s1
• InChIKey: BDEHFAFEMWDGDM-GRXCUCHBSA-N
• XLogP: 15.29
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.77
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate (CID 101086324) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate is C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](COC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate?

The InChIKey is BDEHFAFEMWDGDM-GRXCUCHBSA-N. The full InChI is InChI=1S/C95H94O22/c1-58(55-108-92-82(116-90(104)66-41-25-11-26-42-66)80(114-88(102)64-37-21-9-22-38-64)78(112-86(100)62-33-17-7-18-34-62)75(110-92)56-106-84(98)60-29-13-5-14-30-60)45-48-73(96)59(2)77-74(97)54-72-70-47-46-68-53-69(49-51-94(68,3)71(70)50-52-95(72,77)4)109-93-83(117-91(105)67-43-27-12-28-44-67)81(115-89(103)65-39-23-10-24-40-65)79(113-87(101)63-35-19-8-20-36-63)76(111-93)57-107-85(99)61-31-15-6-16-32-61/h5-44,46,58-59,69-72,75-83,92-93H,45,47-57H2,1-4H3/t58-,59-,69+,70-,71+,72+,75-,76-,77+,78-,79-,80+,81+,82-,83-,92+,93+,94+,95+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1587.77 g/mol, XLogP of 15.29, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101086324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).