(4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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

C37H52BrFO3 — CID 70691896

IUPAC(4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(Br)cc6F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H52BrFO3/c1-32(2)28-12-15-37(7)29(35(28,5)14-13-30(32)40)11-10-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-22-23-8-9-24(38)20-27(23)39/h8-10,20,26,28-30,40H,11-19,21-22H2,1-7H3/t26-,28-,29+,30-,33+,34-,35-,36+,37+/m0/s1
InChIKeyQQKQDLHSZWTZHC-KVGWTZKLSA-N
MW643.72 g/mol
LogP9.79
Rot. Bonds3

About (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 70691896) has the molecular formula C37H52BrFO3 and a molecular weight of 643.72 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 CID70691896
Molecular FormulaC37H52BrFO3
Molecular Weight643.72 g/mol
Exact Mass642.31
IUPAC Name(4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(Br)cc6F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H52BrFO3/c1-32(2)28-12-15-37(7)29(35(28,5)14-13-30(32)40)11-10-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-22-23-8-9-24(38)20-27(23)39/h8-10,20,26,28-30,40H,11-19,21-22H2,1-7H3/t26-,28-,29+,30-,33+,34-,35-,36+,37+/m0/s1
InChIKeyQQKQDLHSZWTZHC-KVGWTZKLSA-N
XLogP9.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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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Related Compounds

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CID 11753144
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(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
(4-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 137655193
Benzyl (20beta)-3beta-hydroxy-12-oxoolean-12-en-29-oate
CID 104043
Benzyl ursolate
CID 67952979
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-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 11753347
Benzyl Augustate
CID 24881500
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 25155600
benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 25156880
benzyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-(acetyloxy)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 44407676
(1R,4aS,6aS,6bR,8aS,11S,12aS,12bR,14bS)-benzyl 11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CID 46882844

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 70691896) is (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(Br)cc6F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 QQKQDLHSZWTZHC-KVGWTZKLSA-N. The full InChI is InChI=1S/C37H52BrFO3/c1-32(2)28-12-15-37(7)29(35(28,5)14-13-30(32)40)11-10-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-22-23-8-9-24(38)20-27(23)39/h8-10,20,26,28-30,40H,11-19,21-22H2,1-7H3/t26-,28-,29+,30-,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 643.72 g/mol, XLogP of 9.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 70691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).