methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate

C44H66O6 — CID 70800744

IUPACmethyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCO[C@@H]2CC(C)(C)C[C@H]3C4=CCC5[C@@]6(C)CC[C@@H]7OC(C)(C)OC[C@]7(C)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)cc1
InChIInChI=1S/C44H66O6/c1-38(2)26-32-31-16-17-34-41(6)20-19-35-42(7,28-49-39(3,4)50-35)33(41)18-21-44(34,9)43(31,8)23-22-40(32,5)36(27-38)48-25-11-24-47-30-14-12-29(13-15-30)37(45)46-10/h12-16,32-36H,11,17-28H2,1-10H3/t32-,33?,34?,35-,36+,40+,41-,42+,43+,44+/m0/s1
InChIKeyWCPFKJLYEVMXPI-NJELHEGCSA-N
MW691.01 g/mol
LogP10.19
Rot. Bonds7

About methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate

methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate (PubChem CID 70800744) has the molecular formula C44H66O6 and a molecular weight of 691.01 g/mol. Its IUPAC name is methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate
PubChem CID70800744
Molecular FormulaC44H66O6
Molecular Weight691.01 g/mol
Exact Mass690.49
IUPAC Namemethyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCO[C@@H]2CC(C)(C)C[C@H]3C4=CCC5[C@@]6(C)CC[C@@H]7OC(C)(C)OC[C@]7(C)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)cc1
InChIInChI=1S/C44H66O6/c1-38(2)26-32-31-16-17-34-41(6)20-19-35-42(7,28-49-39(3,4)50-35)33(41)18-21-44(34,9)43(31,8)23-22-40(32,5)36(27-38)48-25-11-24-47-30-14-12-29(13-15-30)37(45)46-10/h12-16,32-36H,11,17-28H2,1-10H3/t32-,33?,34?,35-,36+,40+,41-,42+,43+,44+/m0/s1
InChIKeyWCPFKJLYEVMXPI-NJELHEGCSA-N
XLogP10.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate 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

2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
CID 70800724
4-[[4-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxymethyl]phenyl]methyl]morpholine
CID 70800745
(1R,2R,10R,14R,15S,18S,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-19,24-diene
CID 21136284
4-[[(4R,4aR,6aS,6bR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxymethyl]benzoic acid
CID 53251633
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-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]oxy]-6-oxohexanoic acid
CID 10842424
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238
(3S,4S,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-ol
CID 21136263
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-9-ethoxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696432
1-methyl-3-[(1R,2R,5S,10R,11R,14R,15S,18S,23S)-2,7,7,10,14,15,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-18-yl]-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 162653804
(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 53252094
(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid
CID 46937348
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] propanoate
CID 20696446

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate (CID 70800744) is methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate is COC(=O)c1ccc(OCCCO[C@@H]2CC(C)(C)C[C@H]3C4=CCC5[C@@]6(C)CC[C@@H]7OC(C)(C)OC[C@]7(C)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)cc1.
What is the InChIKey of methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate?
The InChIKey is WCPFKJLYEVMXPI-NJELHEGCSA-N. The full InChI is InChI=1S/C44H66O6/c1-38(2)26-32-31-16-17-34-41(6)20-19-35-42(7,28-49-39(3,4)50-35)33(41)18-21-44(34,9)43(31,8)23-22-40(32,5)36(27-38)48-25-11-24-47-30-14-12-29(13-15-30)37(45)46-10/h12-16,32-36H,11,17-28H2,1-10H3/t32-,33?,34?,35-,36+,40+,41-,42+,43+,44+/m0/s1.
What are the key properties of methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate?
methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate has a molecular weight of 691.01 g/mol, XLogP of 10.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[(2R,5S,10S,14R,15S,18R,19R,23S)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl]oxy]propoxy]benzoate is sourced from PubChem (CID 70800744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).