(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

C61H104O10Si — CID 89014484

IUPAC(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C
InChIInChI=1S/C61H104O10Si/c1-19-45-39(8)40(9)51(71-72(20-2,21-3)22-4)55(67-45)70-52-50(69-53-41(10)38(7)36(5)33-65-53)37(6)34-66-54(52)68-48-26-27-57(14)46(58(48,15)35-62)25-28-59(16)47(57)24-23-43-44-31-56(12,13)29-30-61(44,42(11)63)49(64-18)32-60(43,59)17/h23,35-41,44-55H,19-22,24-34H2,1-18H3/t36-,37-,38+,39-,40+,41?,44?,45?,46-,47?,48+,49?,50+,51?,52?,53+,54+,55+,57?,58-,59+,60-,61-/m1/s1
InChIKeySTCHLAGBZAARKR-QXRGUNAWSA-N
MW1025.58 g/mol
LogP13.39
Rot. Bonds15

About (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde (PubChem CID 89014484) has the molecular formula C61H104O10Si and a molecular weight of 1025.58 g/mol. Its IUPAC name is (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
PubChem CID89014484
Molecular FormulaC61H104O10Si
Molecular Weight1025.58 g/mol
Exact Mass1024.74
IUPAC Name(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C
InChIInChI=1S/C61H104O10Si/c1-19-45-39(8)40(9)51(71-72(20-2,21-3)22-4)55(67-45)70-52-50(69-53-41(10)38(7)36(5)33-65-53)37(6)34-66-54(52)68-48-26-27-57(14)46(58(48,15)35-62)25-28-59(16)47(57)24-23-43-44-31-56(12,13)29-30-61(44,42(11)63)49(64-18)32-60(43,59)17/h23,35-41,44-55H,19-22,24-34H2,1-18H3/t36-,37-,38+,39-,40+,41?,44?,45?,46-,47?,48+,49?,50+,51?,52?,53+,54+,55+,57?,58-,59+,60-,61-/m1/s1
InChIKeySTCHLAGBZAARKR-QXRGUNAWSA-N
XLogP13.39
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.58
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde with MolForge

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Related Compounds

(3S,4R,4aR,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
CID 89014537
(4aR,6aS,6bS,8aR,9R,10S)-10-[(2S,4S,5S)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 58537527
(4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 174111699
(4aR,5R,6aS,6bR,9S,10S,12aR)-10-[6-acetyl-4-(4,5-dimethyl-3-triethylsilyloxyoxan-2-yl)oxy-3-[6-ethyl-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-5-methyloxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 174111697
CID 58537652
CID 58537652
(4aR,5S,6aS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-N-(2-hydroxyethyl)-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 160746221
methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 89368784
benzyl 12-[[(3R,6R)-6-[[(4aS,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4-methyl-2-(phenylmethoxymethyl)-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]amino]-12-oxododecanoate
CID 174148509
[(2S,5R,6R)-5-azido-6-(azidomethyl)-3-[[(4S,6R,7S)-7-[(2S,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyloxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 131973386
[(2R,5R)-5-amino-4-methyl-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 160704234
(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 89368868
(4aR,6aS,6bR,8aR,10S)-9-formyl-10-[(2R,4S,5S)-6-formyloxy-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 167583226

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde?
The IUPAC name of (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde (CID 89014484) is (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde.
What is the SMILES notation for (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde?
The canonical SMILES for (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.
What is the InChIKey of (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde?
The InChIKey is STCHLAGBZAARKR-QXRGUNAWSA-N. The full InChI is InChI=1S/C61H104O10Si/c1-19-45-39(8)40(9)51(71-72(20-2,21-3)22-4)55(67-45)70-52-50(69-53-41(10)38(7)36(5)33-65-53)37(6)34-66-54(52)68-48-26-27-57(14)46(58(48,15)35-62)25-28-59(16)47(57)24-23-43-44-31-56(12,13)29-30-61(44,42(11)63)49(64-18)32-60(43,59)17/h23,35-41,44-55H,19-22,24-34H2,1-18H3/t36-,37-,38+,39-,40+,41?,44?,45?,46-,47?,48+,49?,50+,51?,52?,53+,54+,55+,57?,58-,59+,60-,61-/m1/s1.
What are the key properties of (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde?
(3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde has a molecular weight of 1025.58 g/mol, XLogP of 13.39, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,6aS,6bS,8aR)-8a-acetyl-3-[(2S,4S,5R)-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-8-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde is sourced from PubChem (CID 89014484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).