[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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

C48H61F3O5 — CID 70689748

IUPAC[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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
SMILESCOc1cccc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@@](C)(C(=O)OCc7ccc(C(F)(F)F)cc7)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C48H61F3O5/c1-42(2)37-20-23-47(7)38(45(37,5)22-21-39(42)56-40(52)19-14-31-10-9-11-34(28-31)54-8)18-17-35-36-29-44(4,25-24-43(36,3)26-27-46(35,47)6)41(53)55-30-32-12-15-33(16-13-32)48(49,50)51/h9-17,19,28,36-39H,18,20-27,29-30H2,1-8H3/b19-14+/t36-,37-,38+,39-,43+,44-,45-,46+,47+/m0/s1
InChIKeyINXJYIOSXCQWKO-GRQJHODLSA-N
MW775.01 g/mol
LogP12.18
Rot. Bonds7

About [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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

[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 (PubChem CID 70689748) has the molecular formula C48H61F3O5 and a molecular weight of 775.01 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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
PubChem CID70689748
Molecular FormulaC48H61F3O5
Molecular Weight775.01 g/mol
Exact Mass774.45
IUPAC Name[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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
SMILESCOc1cccc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@@](C)(C(=O)OCc7ccc(C(F)(F)F)cc7)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C48H61F3O5/c1-42(2)37-20-23-47(7)38(45(37,5)22-21-39(42)56-40(52)19-14-31-10-9-11-34(28-31)54-8)18-17-35-36-29-44(4,25-24-43(36,3)26-27-46(35,47)6)41(53)55-30-32-12-15-33(16-13-32)48(49,50)51/h9-17,19,28,36-39H,18,20-27,29-30H2,1-8H3/b19-14+/t36-,37-,38+,39-,43+,44-,45-,46+,47+/m0/s1
InChIKeyINXJYIOSXCQWKO-GRQJHODLSA-N
XLogP12.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 70689748) is [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 is COc1cccc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@@](C)(C(=O)OCc7ccc(C(F)(F)F)cc7)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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?
The InChIKey is INXJYIOSXCQWKO-GRQJHODLSA-N. The full InChI is InChI=1S/C48H61F3O5/c1-42(2)37-20-23-47(7)38(45(37,5)22-21-39(42)56-40(52)19-14-31-10-9-11-34(28-31)54-8)18-17-35-36-29-44(4,25-24-43(36,3)26-27-46(35,47)6)41(53)55-30-32-12-15-33(16-13-32)48(49,50)51/h9-17,19,28,36-39H,18,20-27,29-30H2,1-8H3/b19-14+/t36-,37-,38+,39-,43+,44-,45-,46+,47+/m0/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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?
[4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 has a molecular weight of 775.01 g/mol, XLogP of 12.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]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 is sourced from PubChem (CID 70689748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).