(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

C67H108O11Si — CID 58537527

IUPAC(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
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(Cc3ccccc3)[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/C67H108O11Si/c1-18-49-42(7)43(8)56(78-79(19-2,20-3)21-4)59(73-49)77-57-55(76-58-44(9)41(6)40(5)38-72-58)45(10)50(35-46-25-23-22-24-26-46)74-60(57)75-53-30-31-63(13)51(64(53,14)39-68)29-32-65(15)52(63)28-27-47-48-36-62(11,12)33-34-67(48,61(69)70)54(71-17)37-66(47,65)16/h22-27,39-45,48-60H,18-21,28-38H2,1-17H3,(H,69,70)/t40-,41-,42+,43-,44?,45-,48?,49?,50?,51+,52?,53-,54?,55-,56?,57?,58-,59-,60-,63?,64+,65-,66+,67+/m0/s1
InChIKeyVGXJBFNXNORAJW-VOHNDPALSA-N
MW1117.68 g/mol
LogP14.50
Rot. Bonds17

About (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

(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 (PubChem CID 58537527) has the molecular formula C67H108O11Si and a molecular weight of 1117.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58537527
Molecular FormulaC67H108O11Si
Molecular Weight1117.68 g/mol
Exact Mass1116.77
IUPAC Name(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
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(Cc3ccccc3)[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/C67H108O11Si/c1-18-49-42(7)43(8)56(78-79(19-2,20-3)21-4)59(73-49)77-57-55(76-58-44(9)41(6)40(5)38-72-58)45(10)50(35-46-25-23-22-24-26-46)74-60(57)75-53-30-31-63(13)51(64(53,14)39-68)29-32-65(15)52(63)28-27-47-48-36-62(11,12)33-34-67(48,61(69)70)54(71-17)37-66(47,65)16/h22-27,39-45,48-60H,18-21,28-38H2,1-17H3,(H,69,70)/t40-,41-,42+,43-,44?,45-,48?,49?,50?,51+,52?,53-,54?,55-,56?,57?,58-,59-,60-,63?,64+,65-,66+,67+/m0/s1
InChIKeyVGXJBFNXNORAJW-VOHNDPALSA-N
XLogP14.50
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.68
LogP ≤ 514.50
H-Bond Donors ≤ 51
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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)-8a-[(2S,5R)-5-(diazenyldiazenyl)-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]oxycarbonyl-4-formyl-8-methoxy-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]-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 157448153
(4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 44602734

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(Cc3ccccc3)[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 (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?
The InChIKey is VGXJBFNXNORAJW-VOHNDPALSA-N. The full InChI is InChI=1S/C67H108O11Si/c1-18-49-42(7)43(8)56(78-79(19-2,20-3)21-4)59(73-49)77-57-55(76-58-44(9)41(6)40(5)38-72-58)45(10)50(35-46-25-23-22-24-26-46)74-60(57)75-53-30-31-63(13)51(64(53,14)39-68)29-32-65(15)52(63)28-27-47-48-36-62(11,12)33-34-67(48,61(69)70)54(71-17)37-66(47,65)16/h22-27,39-45,48-60H,18-21,28-38H2,1-17H3,(H,69,70)/t40-,41-,42+,43-,44?,45-,48?,49?,50?,51+,52?,53-,54?,55-,56?,57?,58-,59-,60-,63?,64+,65-,66+,67+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1117.68 g/mol, XLogP of 14.50, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58537527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).