[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C42H66O14 — CID 163061232

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@H]5[C@](C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(CCC[C@@]5(C)O)CC[C@]34C)C2(C)C)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3/t23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,38-,39+,40+,41+,42-/m0/s1
InChIKeyVMOZIBWEHHVWMQ-DWINQTSUSA-N
MW794.98 g/mol
LogP2.25
Rot. Bonds6

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163061232) has the molecular formula C42H66O14 and a molecular weight of 794.98 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID163061232
Molecular FormulaC42H66O14
Molecular Weight794.98 g/mol
Exact Mass794.45
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@H]5[C@](C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(CCC[C@@]5(C)O)CC[C@]34C)C2(C)C)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3/t23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,38-,39+,40+,41+,42-/m0/s1
InChIKeyVMOZIBWEHHVWMQ-DWINQTSUSA-N
XLogP2.25
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 52.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 139035021
[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aR,6bS,10S,12aS,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 176520068
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71609288
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10S,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 146116186
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 10975103
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 85352568
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10677278
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4aR,6aS,6bR,10S,12aR)-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10485403
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162904790
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162954376
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162924608
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 163003794

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163061232) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@H]5[C@](C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(CCC[C@@]5(C)O)CC[C@]34C)C2(C)C)OC[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is VMOZIBWEHHVWMQ-DWINQTSUSA-N. The full InChI is InChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3/t23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,38-,39+,40+,41+,42-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 794.98 g/mol, XLogP of 2.25, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163061232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).