[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate

C136H136O34 — CID 89131660

About [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate (PubChem CID 89131660) has the molecular formula C136H136O34 and a molecular weight of 2314.55 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 89131660
• Molecular Formula: C136H136O34
• Molecular Weight: 2314.55 g/mol
• Exact Mass: 2312.89
• IUPAC Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate
• SMILES: CCC1O[C@@H](OC2CCC3(C)C(CCC4C3CCC3(C)C(CC(=O)CC[C@H](C)CO[C@@H]5OC(COC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C(=O)CC43)C2)C(O[C@H](OC(COC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)C(C)OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C136H136O34/c1-7-106-111(169-133-117(168-130(150)97-66-42-19-43-67-97)113(164-126(146)93-58-34-15-35-59-93)110(84(3)156-133)162-124(144)91-54-30-13-31-55-91)114(165-127(147)94-60-36-16-37-61-94)118(170-131(85(4)155-122(142)89-50-26-11-27-51-89)160-108(81-152-120(140)87-46-22-9-23-47-87)107(158-123(143)90-52-28-12-29-53-90)80-151-119(139)86-44-20-8-21-45-86)134(159-106)157-100-72-74-135(5)98(76-100)69-71-101-102(135)73-75-136(6)103(101)78-105(138)104(136)77-99(137)70-68-83(2)79-154-132-116(167-129(149)96-64-40-18-41-65-96)115(166-128(148)95-62-38-17-39-63-95)112(163-125(145)92-56-32-14-33-57-92)109(161-132)82-153-121(141)88-48-24-10-25-49-88/h8-67,83-85,98,100-104,106-118,131-134H,7,68-82H2,1-6H3/t83-,84?,85?,98?,100?,101?,102?,103?,104?,106?,107-,108?,109?,110-,111+,112-,113?,114?,115-,116?,117?,118?,131-,132+,133-,134+,135?,136?/m0/s1
• InChIKey: LNOWAFKAAQRXQG-NKMDJMFESA-N
• XLogP: 21.31
• TPSA: 423.58 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 46
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.55
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate (CID 89131660) is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate is CCC1O[C@@H](OC2CCC3(C)C(CCC4C3CCC3(C)C(CC(=O)CC[C@H](C)CO[C@@H]5OC(COC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C(=O)CC43)C2)C(O[C@H](OC(COC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)C(C)OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The InChIKey is LNOWAFKAAQRXQG-NKMDJMFESA-N. The full InChI is InChI=1S/C136H136O34/c1-7-106-111(169-133-117(168-130(150)97-66-42-19-43-67-97)113(164-126(146)93-58-34-15-35-59-93)110(84(3)156-133)162-124(144)91-54-30-13-31-55-91)114(165-127(147)94-60-36-16-37-61-94)118(170-131(85(4)155-122(142)89-50-26-11-27-51-89)160-108(81-152-120(140)87-46-22-9-23-47-87)107(158-123(143)90-52-28-12-29-53-90)80-151-119(139)86-44-20-8-21-45-86)134(159-106)157-100-72-74-135(5)98(76-100)69-71-101-102(135)73-75-136(6)103(101)78-105(138)104(136)77-99(137)70-68-83(2)79-154-132-116(167-129(149)96-64-40-18-41-65-96)115(166-128(148)95-62-38-17-39-63-95)112(163-125(145)92-56-32-14-33-57-92)109(161-132)82-153-121(141)88-48-24-10-25-49-88/h8-67,83-85,98,100-104,106-118,131-134H,7,68-82H2,1-6H3/t83-,84?,85?,98?,100?,101?,102?,103?,104?,106?,107-,108?,109?,110-,111+,112-,113?,114?,115-,116?,117?,118?,131-,132+,133-,134+,135?,136?/m0/s1.

What are the key properties of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate has a molecular weight of 2314.55 g/mol, XLogP of 21.31, 46 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[3-[(2R,5R)-4-benzoyloxy-3-[(1S)-2-benzoyloxy-1-[(3S)-1,3,4-tribenzoyloxybutan-2-yl]oxypropoxy]-6-ethyl-5-[(2S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 89131660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).