(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

C72H128O14Si3 — CID 174111697

About (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

(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 (PubChem CID 174111697) has the molecular formula C72H128O14Si3 and a molecular weight of 1302.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 174111697
• Molecular Formula: C72H128O14Si3
• Molecular Weight: 1302.06 g/mol
• Exact Mass: 1300.86
• IUPAC Name: (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
• SMILES: CCC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)[C@H](OC)C[C@]45C)[C@]3(C)C=O)OC(C(C)=O)C(C)C2OC2OCC(C)C(C)C2O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1C
• InChI: InChI=1S/C72H128O14Si3/c1-23-52-47(13)59(84-87(24-2,25-3)26-4)62(86-89(30-8,31-9)32-10)65(79-52)83-61-58(82-63-60(46(12)45(11)43-78-63)85-88(27-5,28-6)29-7)48(14)57(49(15)74)81-64(61)80-55-36-37-68(18)53(69(55,19)44-73)35-38-70(20)54(68)34-33-50-51-41-67(16,17)39-40-72(51,66(75)76)56(77-22)42-71(50,70)21/h33,44-48,51-65H,23-32,34-43H2,1-22H3,(H,75,76)/t45?,46?,47?,48?,51?,52?,53?,54?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,68-,69-,70+,71+,72+/m0/s1
• InChIKey: DKQNLNBTALFDFY-PXITXPASSA-N
• XLogP: 16.35
• TPSA: 163.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.06
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)[C@H](OC)C[C@]45C)[C@]3(C)C=O)OC(C(C)=O)C(C)C2OC2OCC(C)C(C)C2O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1C.

What is the InChIKey of (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?

The InChIKey is DKQNLNBTALFDFY-PXITXPASSA-N. The full InChI is InChI=1S/C72H128O14Si3/c1-23-52-47(13)59(84-87(24-2,25-3)26-4)62(86-89(30-8,31-9)32-10)65(79-52)83-61-58(82-63-60(46(12)45(11)43-78-63)85-88(27-5,28-6)29-7)48(14)57(49(15)74)81-64(61)80-55-36-37-68(18)53(69(55,19)44-73)35-38-70(20)54(68)34-33-50-51-41-67(16,17)39-40-72(51,66(75)76)56(77-22)42-71(50,70)21/h33,44-48,51-65H,23-32,34-43H2,1-22H3,(H,75,76)/t45?,46?,47?,48?,51?,52?,53?,54?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,68-,69-,70+,71+,72+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1302.06 g/mol, XLogP of 16.35, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 174111697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).