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

C55H80O20 — CID 11766624

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H80O20/c1-27(56)67-37-39(69-29(3)58)43(71-31(5)60)48(74-42(37)46(62)65-14)75-44-40(70-30(4)59)38(68-28(2)57)41(45(61)64-13)73-47(44)72-36-19-20-53(10)34(50(36,6)7)18-21-55(12)35(53)17-16-32-33-26-52(9,49(63)66-15)23-22-51(33,8)24-25-54(32,55)11/h16,33-44,47-48H,17-26H2,1-15H3/t33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43?,44+,47+,48-,51+,52-,53-,54+,55+/m0/s1
InChIKeyICIIEVIABPOACP-DEIZLXECSA-N
MW1061.22 g/mol
LogP6.19
Rot. Bonds12

About 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

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 (PubChem CID 11766624) has the molecular formula C55H80O20 and a molecular weight of 1061.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11766624
Molecular FormulaC55H80O20
Molecular Weight1061.22 g/mol
Exact Mass1060.52
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H80O20/c1-27(56)67-37-39(69-29(3)58)43(71-31(5)60)48(74-42(37)46(62)65-14)75-44-40(70-30(4)59)38(68-28(2)57)41(45(61)64-13)73-47(44)72-36-19-20-53(10)34(50(36,6)7)18-21-55(12)35(53)17-16-32-33-26-52(9,49(63)66-15)23-22-51(33,8)24-25-54(32,55)11/h16,33-44,47-48H,17-26H2,1-15H3/t33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43?,44+,47+,48-,51+,52-,53-,54+,55+/m0/s1
InChIKeyICIIEVIABPOACP-DEIZLXECSA-N
XLogP6.19
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.22
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-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 70603389
methyl (2S,3S,4S,5R,6S)-6-[[(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]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate
CID 11766267
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
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
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,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-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 20975221
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 162698743
potassium [(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] sulfate
CID 101196972
6-[6-carboxy-2-[(11-carboxy-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]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13457498
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@@](C)(C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is ICIIEVIABPOACP-DEIZLXECSA-N. The full InChI is InChI=1S/C55H80O20/c1-27(56)67-37-39(69-29(3)58)43(71-31(5)60)48(74-42(37)46(62)65-14)75-44-40(70-30(4)59)38(68-28(2)57)41(45(61)64-13)73-47(44)72-36-19-20-53(10)34(50(36,6)7)18-21-55(12)35(53)17-16-32-33-26-52(9,49(63)66-15)23-22-51(33,8)24-25-54(32,55)11/h16,33-44,47-48H,17-26H2,1-15H3/t33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43?,44+,47+,48-,51+,52-,53-,54+,55+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1061.22 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11766624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).