(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

C56H80O20 — CID 15786349

IUPAC(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=CC=C6[C@@H]7C[C@@](C)(C(=O)O)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C56H80O20/c1-28(57)66-26-37-43(69-31(4)60)45(71-33(6)62)47(76-49-46(72-34(7)63)44(70-32(5)61)42(68-30(3)59)38(74-49)27-67-29(2)58)48(73-37)75-41-18-19-54(12)39(51(41,8)9)17-20-56(14)40(54)16-15-35-36-25-53(11,50(64)65)22-21-52(36,10)23-24-55(35,56)13/h15-16,36-39,41-49H,17-27H2,1-14H3,(H,64,65)/t36-,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49-,52+,53-,54-,55+,56+/m0/s1
InChIKeyVIBKMHILANYMKD-GYWWGYFTSA-N
MW1073.24 g/mol
LogP6.80
Rot. Bonds14

About (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid (PubChem CID 15786349) has the molecular formula C56H80O20 and a molecular weight of 1073.24 g/mol. Its IUPAC name is (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
PubChem CID15786349
Molecular FormulaC56H80O20
Molecular Weight1073.24 g/mol
Exact Mass1072.52
IUPAC Name(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=CC=C6[C@@H]7C[C@@](C)(C(=O)O)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C56H80O20/c1-28(57)66-26-37-43(69-31(4)60)45(71-33(6)62)47(76-49-46(72-34(7)63)44(70-32(5)61)42(68-30(3)59)38(74-49)27-67-29(2)58)48(73-37)75-41-18-19-54(12)39(51(41,8)9)17-20-56(14)40(54)16-15-35-36-25-53(11,50(64)65)22-21-52(36,10)23-24-55(35,56)13/h15-16,36-39,41-49H,17-27H2,1-14H3,(H,64,65)/t36-,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49-,52+,53-,54-,55+,56+/m0/s1
InChIKeyVIBKMHILANYMKD-GYWWGYFTSA-N
XLogP6.80
TPSA258.32 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.24
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 12019012
methyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxane-2-carboxylate
CID 10582012
6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163008310
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10373038
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10S,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 163014708
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-diacetyloxy-5-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylate
CID 11766624
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
CID 163013197
[(2R,5R)-4,5,6-triacetyloxy-3-[(4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134692375
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid (CID 15786349) is (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=CC=C6[C@@H]7C[C@@](C)(C(=O)O)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid?
The InChIKey is VIBKMHILANYMKD-GYWWGYFTSA-N. The full InChI is InChI=1S/C56H80O20/c1-28(57)66-26-37-43(69-31(4)60)45(71-33(6)62)47(76-49-46(72-34(7)63)44(70-32(5)61)42(68-30(3)59)38(74-49)27-67-29(2)58)48(73-37)75-41-18-19-54(12)39(51(41,8)9)17-20-56(14)40(54)16-15-35-36-25-53(11,50(64)65)22-21-52(36,10)23-24-55(35,56)13/h15-16,36-39,41-49H,17-27H2,1-14H3,(H,64,65)/t36-,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49-,52+,53-,54-,55+,56+/m0/s1.
What are the key properties of (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid?
(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid has a molecular weight of 1073.24 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid is sourced from PubChem (CID 15786349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).