[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C146H146O38 — CID 101470622

About [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 101470622) has the molecular formula C146H146O38 and a molecular weight of 2508.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 101470622
• Molecular Formula: C146H146O38
• Molecular Weight: 2508.74 g/mol
• Exact Mass: 2506.95
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H]([C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](COC(=O)c9ccccc9)[C@@H](OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@H]8OC(=O)c8ccccc8)[C@@H](OC(=O)c8ccccc8)[C@H](OC(=O)c8ccccc8)[C@H]7OC(=O)c7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H]1C
• InChI: InChI=1S/C146H146O38/c1-86-110(167-87(2)147)116(182-137-120(179-133(158)98-65-41-20-42-66-98)115(176-130(155)95-59-35-17-36-60-95)105(84-165-137)170-126(151)91-51-27-13-28-52-91)122(168-88(3)148)138(166-86)183-117-111(162-82-104(169-125(150)90-49-25-12-26-50-90)112(117)173-127(152)92-53-29-14-30-54-92)102-73-75-143(8)108(142(102,6)7)74-76-145(10)109(143)72-71-101-103-81-141(4,5)77-79-146(103,80-78-144(101,145)9)140(161)184-139-123(181-135(160)100-69-45-22-46-70-100)119(178-132(157)97-63-39-19-40-64-97)114(175-129(154)94-57-33-16-34-58-94)107(172-139)85-164-136-121(180-134(159)99-67-43-21-44-68-99)118(177-131(156)96-61-37-18-38-62-96)113(174-128(153)93-55-31-15-32-56-93)106(171-136)83-163-124(149)89-47-23-11-24-48-89/h11-71,86,102-123,136-139H,72-85H2,1-10H3/t86-,102+,103-,104+,105+,106+,107+,108-,109+,110-,111-,112-,113+,114+,115-,116+,117-,118-,119-,120?,121+,122+,123+,136+,137-,138-,139-,143-,144+,145+,146-/m0/s1
• InChIKey: QSNVKDZTMCZZQJ-RFJZWVGHSA-N
• XLogP: 21.89
• TPSA: 468.34 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 37
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2508.74
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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 [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 101470622) is [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H]([C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](COC(=O)c9ccccc9)[C@@H](OC(=O)c9ccccc9)[C@H](OC(=O)c9ccccc9)[C@H]8OC(=O)c8ccccc8)[C@@H](OC(=O)c8ccccc8)[C@H](OC(=O)c8ccccc8)[C@H]7OC(=O)c7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H]1C.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is QSNVKDZTMCZZQJ-RFJZWVGHSA-N. The full InChI is InChI=1S/C146H146O38/c1-86-110(167-87(2)147)116(182-137-120(179-133(158)98-65-41-20-42-66-98)115(176-130(155)95-59-35-17-36-60-95)105(84-165-137)170-126(151)91-51-27-13-28-52-91)122(168-88(3)148)138(166-86)183-117-111(162-82-104(169-125(150)90-49-25-12-26-50-90)112(117)173-127(152)92-53-29-14-30-54-92)102-73-75-143(8)108(142(102,6)7)74-76-145(10)109(143)72-71-101-103-81-141(4,5)77-79-146(103,80-78-144(101,145)9)140(161)184-139-123(181-135(160)100-69-45-22-46-70-100)119(178-132(157)97-63-39-19-40-64-97)114(175-129(154)94-57-33-16-34-58-94)107(172-139)85-164-136-121(180-134(159)99-67-43-21-44-68-99)118(177-131(156)96-61-37-18-38-62-96)113(174-128(153)93-55-31-15-32-56-93)106(171-136)83-163-124(149)89-47-23-11-24-48-89/h11-71,86,102-123,136-139H,72-85H2,1-10H3/t86-,102+,103-,104+,105+,106+,107+,108-,109+,110-,111-,112-,113+,114+,115-,116+,117-,118-,119-,120?,121+,122+,123+,136+,137-,138-,139-,143-,144+,145+,146-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 2508.74 g/mol, XLogP of 21.89, 37 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5R)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-tribenzoyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 101470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).